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90984-99-9 分子结构
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(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-49-benzyl-28,37-bis[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl]formamido}-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoic acid

ChemBase编号:131796
分子式:C119H189N43O36S2
平均质量:2862.17046
单一同位素质量:2860.37218158
SMILES和InChIs

SMILES:
CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC(=O)O)[C@@H](C)CC)CCCNC(=N)N)Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)CC(C)C)CO)CCC(=O)N)C
Canonical SMILES:
CC[C@@H]([C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCNC(=N)N)[C@H](CC)C)C)CCC(=O)N)CO)CC(C)C)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)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)CO)CO)C
InChI:
InChI=1S/C119H189N43O36S2/c1-8-59(5)92-112(195)142-49-87(171)143-61(7)94(177)147-71(34-35-84(121)168)101(184)156-78(52-163)98(181)141-50-89(173)145-72(41-58(3)4)96(179)140-51-90(174)146-82(110(193)153-75(45-85(122)169)105(188)158-79(53-164)107(190)152-74(43-63-23-14-11-15-24-63)104(187)149-69(28-19-39-136-118(129)130)99(182)155-77(114(197)198)44-64-30-32-65(167)33-31-64)56-199-200-57-83(160-109(192)81(55-166)159-108(191)80(54-165)157-100(183)68(27-18-38-135-117(127)128)148-95(178)66(120)25-16-36-133-115(123)124)111(194)151-73(42-62-21-12-10-13-22-62)97(180)139-47-86(170)138-48-88(172)144-67(26-17-37-134-116(125)126)102(185)162-93(60(6)9-2)113(196)154-76(46-91(175)176)106(189)150-70(103(186)161-92)29-20-40-137-119(131)132/h10-15,21-24,30-33,58-61,66-83,92-93,163-167H,8-9,16-20,25-29,34-57,120H2,1-7H3,(H2,121,168)(H2,122,169)(H,138,170)(H,139,180)(H,140,179)(H,141,181)(H,142,195)(H,143,171)(H,144,172)(H,145,173)(H,146,174)(H,147,177)(H,148,178)(H,149,187)(H,150,189)(H,151,194)(H,152,190)(H,153,193)(H,154,196)(H,155,182)(H,156,184)(H,157,183)(H,158,188)(H,159,191)(H,160,192)(H,161,186)(H,162,185)(H,175,176)(H,197,198)(H4,123,124,133)(H4,125,126,134)(H4,127,128,135)(H4,129,130,136)(H4,131,132,137)/t59-,60-,61-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,92-,93-/m0/s1
InChIKey:
RVAPHXSIIJVIEQ-ICYMVEPSSA-N

引用这个纪录

CBID:131796 http://www.chembase.cn/molecule-131796.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
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-49-benzyl-28,37-bis[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl]formamido}-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoic acid
IUPAC传统名
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-49-benzyl-28,37-bis[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontan-4-yl]formamido}-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanoic acid
别名
ANP
rANF 3-28
Atrial Natriuretic Peptide fragment 3-28 rat
CAS号
90984-99-9
MDL号
MFCD00076230
PubChem SID
162226073
PubChem CID
16136035

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
A6791 external link 加入购物车 请登录
数据来源 数据ID
PubChem 16136035 external link

理论计算性质

理论计算性质

JChem
Acid pKa 3.184976  质子受体 52 
质子供体 50  LogD (pH = 5.5) -33.179726 
LogD (pH = 7.4) -31.479664  Log P -24.218645 
摩尔折射率 760.8541 cm3 极化性 275.55103 Å3
极化表面积 1324.95 Å2 可自由旋转的化学键 62 
里宾斯基五规则 false 

分子性质

分子性质

安全信息 药理学性质 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
相关基因信息
rat ... Nppa(24602), Npr2(116564) 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 -  A6791 external link
Amino Acid Sequence
Arg-Arg-Ser-Ser-Cys-Phe-Gly-Gly-Arg-Ile-Asp-Arg-Ile-Gly-Ala-Gln-Ser-Gly-Leu-Gly-Cys-Asn-Ser-Phe-Arg-Tyr [Disulfide bridge: 7-23]
Biochem/physiol Actions
Atrial natriuretic peptide (ANP) is synthesized in myoendocrine cells of the heart from which it is released into the circulation. It exerts natriuretic, diuretic, and vasodilatory effects through stimulation of guanylate cyclase-linked NPR-A receptors. It plays an important role in blood volume and blood pressure homeostasis.

参考文献

参考文献

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专利

专利

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