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24345-16-2 分子结构
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3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-34,37-bis(3-carbamimidamidopropyl)-40-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-carbamoyl-2-(1H-imidazol-5-yl)ethyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-47-(carbamoylmethyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecaazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid

ChemBase编号:155183
分子式:C79H131N31O24S4
平均质量:2027.33874
单一同位素质量:2025.88660823
SMILES和InChIs

SMILES:
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)N)C(=O)N1)CC(C)C)C)[C@@H](C)O)CCC(=O)O)C)CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N)CCCNC(=N)N)CCCNC(=N)N
Canonical SMILES:
NCCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)N)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)C)CCC2)CCC(=O)O)[C@H](O)C)C)CC(C)C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1cnc[nH]1)CCC(=O)N)CCC(=O)N
InChI:
InChI=1S/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-136-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22-80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)69(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123)44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72(51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103-48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,103,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,115,116)(H4,86,87,91)(H4,88,89,92)/t36?,37-,38-,39+,41-,42-,43-,44?,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1
InChIKey:
YVIIHEKJCKCXOB-MLWYPRIZSA-N

引用这个纪录

CBID:155183 http://www.chembase.cn/molecule-155183.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
3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-34,37-bis(3-carbamimidamidopropyl)-40-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-carbamoyl-2-(1H-imidazol-5-yl)ethyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-47-(carbamoylmethyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecaazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid
IUPAC传统名
3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-34,37-bis(3-carbamimidamidopropyl)-40-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-carbamoyl-2-(3H-imidazol-4-yl)ethyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-47-(carbamoylmethyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecaazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid
别名
Apamin
CAS号
24345-16-2
EC号
246-182-7
MDL号
MFCD00167944
PubChem SID
24890526
162249321
24891455
PubChem CID
16218850

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
PubChem 16218850 external link

理论计算性质

理论计算性质

JChem
Acid pKa 3.6373796  质子受体 33 
质子供体 31  LogD (pH = 5.5) -26.611021 
LogD (pH = 7.4) -24.055582  Log P -18.840696 
摩尔折射率 517.0536 cm3 极化性 193.83539 Å3
极化表面积 920.32 Å2 可自由旋转的化学键 35 
里宾斯基五规则 false 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
0.05 M acetic acid: soluble5 mg/mL, clear, colorless to faintly yellow expand 查看数据来源
RTECS编号
CD6899900 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
安全公开号
22-24/25 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 ... Kcnn1(54261) expand 查看数据来源
纯度
≥80% peptide basis expand 查看数据来源
≥95% (HPLC) expand 查看数据来源
≥97% (HPLC) expand 查看数据来源
生物来源
from bee venom expand 查看数据来源
synthetic expand 查看数据来源
Empirical Formula (Hill Notation)
C79H131N31O24S4 expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  A9459 external link
Amino Acid Sequence
Cys-Asn-Cys-Lys-Ala-Pro-Glu-Thr-Ala-Leu-Cys-Ala-Arg-Arg-Cys-Gln-Gln-His-NH2 [Disulfide Bridges: 1-11, 3-15]
Biochem/physiol Actions
The only polypeptide neurotoxin that is known to pass the blood-brain barrier. Blocks ATP-type Ca+2-activated K+ channels.
Sigma Aldrich -  A1289 external link
Amino Acid Sequence
Cys-Asn-Cys-Lys-Ala-Pro-Glu-Thr-Ala-Leu-Cys-Ala-Arg-Arg-Cys-Gln-Gln-His-NH2 [Disulfide Bridges: 1-11, 3-15]
Biochem/physiol Actions
The only polypeptide neurotoxin that is known to pass the blood-brain barrier. Blocks ATP-type Ca+2-activated K+ channels.
Sigma Aldrich -  10796 external link
Amino Acid Sequence
Cys-Asn-Cys-Lys-Ala-Pro-Glu-Thr-Ala-Leu-Cys-Ala-Arg-Arg-Cys-Gln-Gln-His-NH2 [Disulfide Bridges: 1-11, 3-15]
Biochem/physiol Actions
The only polypeptide neurotoxin that is known to pass the blood-brain barrier. Blocks ATP-type Ca+2-activated K+ channels.
Other Notes
A neurotoxin which blocks a class of Ca2+-activated K+ channels1; Biochemistry and pharmacology of2

参考文献

参考文献

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专利

专利

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