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99287-07-7 分子结构
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(1R,4S,7S,13S,16S,19R,22S,25S,31S,34S,37S,40S,46S,49R,52S,55S,58S,64S,67S,70S,73S,76S,79R,82R,87R,90S)-87-amino-76-benzyl-7,22,52-tris[(2S)-butan-2-yl]-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-58-(2-carbamoylethyl)-31-(2-carboxyethyl)-46-[(1R)-1-hydroxyethyl]-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosaazatetracyclo[47.43.4.419,79.09,13]100ne-82-carboxylic acid

ChemBase编号:134374
分子式:C147H217N43O37S6
平均质量:3370.95178
单一同位素质量:3368.4744811
SMILES和InChIs

SMILES:
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N3)Cc3ccc(cc3)O)N)C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=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](NC2=O)[C@@H](C)CC)Cc2ccc(cc2)O)CCC(=O)N)CCCNC(=N)N)CC(C)C)Cc2c[nH]c3c2cccc3)C)Cc2ccccc2)C(=O)N1)C)[C@@H](C)CC)CCCNC(=N)N)[C@@H](C)O)Cc1ccc(cc1)O)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)O)C
Canonical SMILES:
CC[C@@H]([C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4ccc(cc4)O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H]4N(C(=O)[C@@H](NC(=O)[C@@H](NC3=O)CCCNC(=N)N)[C@H](CC)C)CCC4)C)C(=O)N[C@@H]([C@H](CC)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2)[C@H](O)C)Cc2ccc(cc2)O)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)CCC(=O)N)CCCNC(=N)N)CC(C)C)Cc1c[nH]c2c1cccc2)C)Cc1ccccc1)C(=O)O)C
InChI:
InChI=1S/C147H217N43O37S6/c1-13-73(6)114-139(222)168-76(9)118(201)163-63-110(196)170-96(48-50-113(199)200)127(210)172-92(31-22-52-159-145(152)153)125(208)171-93(32-23-53-160-146(154)155)126(209)178-98(58-81-35-41-85(192)42-36-81)123(206)165-65-112(198)186-117(79(12)191)141(224)184-106-70-232-229-67-103-134(217)173-94(33-24-54-161-147(156)157)128(211)189-116(75(8)15-3)142(225)190-55-25-34-108(190)138(221)167-78(11)120(203)181-105(136(219)187-114)69-231-230-68-104(135(218)185-107(143(226)227)71-233-228-66-89(148)121(204)176-100(133(216)182-103)59-82-37-43-86(193)44-38-82)183-132(215)99(57-80-26-17-16-18-27-80)175-119(202)77(10)166-129(212)102(61-84-62-162-90-29-20-19-28-88(84)90)179-130(213)97(56-72(4)5)177-124(207)91(30-21-51-158-144(150)151)169-111(197)64-164-122(205)95(47-49-109(149)195)174-131(214)101(60-83-39-45-87(194)46-40-83)180-140(223)115(74(7)14-2)188-137(106)220/h16-20,26-29,35-46,62,72-79,89,91-108,114-117,162,191-194H,13-15,21-25,30-34,47-61,63-71,148H2,1-12H3,(H2,149,195)(H,163,201)(H,164,205)(H,165,206)(H,166,212)(H,167,221)(H,168,222)(H,169,197)(H,170,196)(H,171,208)(H,172,210)(H,173,217)(H,174,214)(H,175,202)(H,176,204)(H,177,207)(H,178,209)(H,179,213)(H,180,223)(H,181,203)(H,182,216)(H,183,215)(H,184,224)(H,185,218)(H,186,198)(H,187,219)(H,188,220)(H,189,211)(H,199,200)(H,226,227)(H4,150,151,158)(H4,152,153,159)(H4,154,155,160)(H4,156,157,161)/t73-,74-,75-,76-,77-,78-,79+,89-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,114-,115-,116-,117-/m0/s1
InChIKey:
GRZXCHIIZXMEPJ-HTLKCAKFSA-N

引用这个纪录

CBID:134374 http://www.chembase.cn/molecule-134374.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
(1R,4S,7S,13S,16S,19R,22S,25S,31S,34S,37S,40S,46S,49R,52S,55S,58S,64S,67S,70S,73S,76S,79R,82R,87R,90S)-87-amino-76-benzyl-7,22,52-tris[(2S)-butan-2-yl]-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-58-(2-carbamoylethyl)-31-(2-carboxyethyl)-46-[(1R)-1-hydroxyethyl]-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosaazatetracyclo[47.43.4.419,79.09,13]100ne-82-carboxylic acid
IUPAC传统名
(1R,4S,7S,13S,16S,19R,22S,25S,31S,34S,37S,40S,46S,49R,52S,55S,58S,64S,67S,70S,73S,76S,79R,82R,87R,90S)-87-amino-76-benzyl-7,22,52-tris[(2S)-butan-2-yl]-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-58-(2-carbamoylethyl)-31-(2-carboxyethyl)-46-[(1R)-1-hydroxyethyl]-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1H-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosaazatetracyclo[47.43.4.419,79.09,13]100ne-82-carboxylic acid
别名
Neutrophil Peptide-2
Defensin HNP-2 human
CAS号
99287-07-7
MDL号
MFCD00076222
PubChem SID
162228650
PubChem CID
16130867

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
D6790 external link 加入购物车 请登录
数据来源 数据ID
PubChem 16130867 external link

理论计算性质

理论计算性质

JChem
Acid pKa 2.961086  质子受体 50 
质子供体 48  LogD (pH = 5.5) -20.980534 
LogD (pH = 7.4) -19.305285  Log P -16.677586 
摩尔折射率 898.3198 cm3 极化性 334.2478 Å3
极化表面积 1294.03 Å2 可自由旋转的化学键 42 
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
human ... DEFA1(1667) expand 查看数据来源
纯度
≥95% (HPLC) expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  D6790 external link
Amino Acid Sequence
Cys-Tyr-Cys-Arg-Ile-Pro-Ala-Cys-Ile-Ala-Gly-Glu-Arg-Arg-Tyr-Gly-Thr-Cys-Ile-Tyr-Gln-Gly-Arg-Leu-Trp-Ala-Phe-Cys-Cys [Disulfide Bridges: 1-29, 3-18, 8-28]
Biochem/physiol Actions
This is an endogenous antibiotic peptide and monocyte chemotactic peptide produced by human neutrophils. Defensins are a family of 3-4 kDa (29-34 amino acids) peptides found in the granules of mammalian phagocytes. The members of this famuly are variably arginine-rich and all share 6 conserved cysteine residues that participate in intramolecular disulfide bonds.

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

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