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110084-95-2 分子结构
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(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}propyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carbamoylbutanamido]acetamido}-3-hydroxybutanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]butanoic acid

ChemBase编号:133000
分子式:C148H221N41O47S
平均质量:3358.64984
单一同位素质量:3356.58842442
SMILES和InChIs

SMILES:
C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N)O
Canonical SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)CC(=O)N)CCSC)CC(C)C)Cc1c[nH]c2c1cccc2)CCC(=O)N)C(C)C)Cc1ccccc1)CC(=O)O)CCC(=O)N)C)CCCNC(=N)N)CCCNC(=N)N)CO)CC(=O)O)CC(C)C)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)N)CCC(=O)N)Cc1ccccc1)CO)CCC(=O)O)Cc1ccc(cc1)O)CO
InChI:
InChI=1S/C148H221N41O47S/c1-70(2)54-95(131(221)171-94(49-53-237-11)130(220)179-102(61-111(154)202)140(230)188-117(74(8)194)120(155)210)174-135(225)101(60-81-64-162-86-29-19-18-28-84(81)86)178-128(218)92(43-47-110(153)201)172-144(234)116(72(5)6)187-138(228)99(56-77-24-14-12-15-25-77)177-136(226)103(62-114(206)207)180-127(217)91(42-46-109(152)200)165-121(211)73(7)164-124(214)88(31-22-51-160-147(156)157)167-125(215)89(32-23-52-161-148(158)159)169-142(232)106(68-192)184-137(227)104(63-115(208)209)181-132(222)96(55-71(3)4)173-133(223)97(58-79-33-37-82(197)38-34-79)175-126(216)87(30-20-21-50-149)168-141(231)105(67-191)183-134(224)98(59-80-35-39-83(198)40-36-80)176-129(219)93(44-48-113(204)205)170-143(233)107(69-193)185-146(236)119(76(10)196)189-139(229)100(57-78-26-16-13-17-27-78)182-145(235)118(75(9)195)186-112(203)65-163-123(213)90(41-45-108(151)199)166-122(212)85(150)66-190/h12-19,24-29,33-40,64,70-76,85,87-107,116-119,162,190-198H,20-23,30-32,41-63,65-69,149-150H2,1-11H3,(H2,151,199)(H2,152,200)(H2,153,201)(H2,154,202)(H2,155,210)(H,163,213)(H,164,214)(H,165,211)(H,166,212)(H,167,215)(H,168,231)(H,169,232)(H,170,233)(H,171,221)(H,172,234)(H,173,223)(H,174,225)(H,175,216)(H,176,219)(H,177,226)(H,178,218)(H,179,220)(H,180,217)(H,181,222)(H,182,235)(H,183,224)(H,184,227)(H,185,236)(H,186,203)(H,187,228)(H,188,230)(H,189,229)(H,204,205)(H,206,207)(H,208,209)(H4,156,157,160)(H4,158,159,161)/t73-,74+,75+,76+,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,116-,117-,118-,119-/m0/s1
InChIKey:
RVXSASLSNHDASC-OSWDIKPLSA-N

引用这个纪录

CBID:133000 http://www.chembase.cn/molecule-133000.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}propyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carbamoylbutanamido]acetamido}-3-hydroxybutanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]butanoic acid
IUPAC传统名
(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}propyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-4-carbamoylbutanamido]acetamido}-3-hydroxybutanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]butanoic acid
别名
[des-His1, Glu9]-Glucagon amide
CAS号
110084-95-2
MDL号
MFCD00080353
PubChem SID
162227277
PubChem CID
16133829

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
Sigma Aldrich
G1651 external link 加入购物车 请登录
数据来源 数据ID
PubChem 16133829 external link

理论计算性质

理论计算性质

JChem
Acid pKa 3.0659995  质子受体 55 
质子供体 53  LogD (pH = 5.5) -26.790085 
LogD (pH = 7.4) -25.153494  Log P -24.91562 
摩尔折射率 853.2129 cm3 极化性 326.73178 Å3
极化表面积 1486.75 Å2 可自由旋转的化学键 110 
里宾斯基五规则 false 

分子性质

分子性质

安全信息 产品相关信息 生物活性(PubChem)
德国WGK号
3 expand 查看数据来源
个人保护装置
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand 查看数据来源
保存温度
-20°C expand 查看数据来源
纯度
≥97% (HPLC) expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  G1651 external link
Amino Acid Sequence
Ser-Gln-Gly-Thr-Phe-Thr-Ser-Glu-Tyr-Ser-Lys-Tyr-Leu-Asp-Ser-Arg-Arg-Ala-Gln-Asp-Phe-Val-Gln-Trp-Leu-Met-Asn-Thr-NH2

参考文献

参考文献

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专利

专利

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互联网资源

互联网资源

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