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1405-89-6 分子结构
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zinc(2+) ion (4R)-4-[(2S)-2-{[2-(1-amino-2-methylbutyl)-4,5-dihydro-1,3-thiazol-5-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-3-(carbamoylmethyl)-6-(carboxylatomethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoate

ChemBase编号:130851
分子式:C66H101N17O16SZn
平均质量:1486.05744
单一同位素质量:1483.66243324
SMILES和InChIs

SMILES:
CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)C1CN=C(S1)C(C(C)CC)N)CC(=O)N)CC(=O)[O-])Cc1cnc[nH]1)Cc1ccccc1.[Zn+2]
Canonical SMILES:
NCCC[C@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](CC)C)Cc1ccccc1)Cc1[nH]cnc1)CC(=O)[O-])NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C1CN=C(S1)C(C(CC)C)N)CC(C)C)CCC(=O)[O-].[Zn+2]
InChI:
InChI=1S/C66H103N17O16S.Zn/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18-13-12-14-19-38)81-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)74-56(40)90;/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,73)(H,71,89)(H,74,90)(H,75,93)(H,76,98)(H,77,94)(H,78,96)(H,79,95)(H,80,97)(H,81,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88);/q;+2/p-2/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48?,52?,53-,54-;/m0./s1
InChIKey:
NKULICGUDKGGRL-FCHFGNCGSA-L

引用这个纪录

CBID:130851 http://www.chembase.cn/molecule-130851.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
zinc(2+) ion (4R)-4-[(2S)-2-{[2-(1-amino-2-methylbutyl)-4,5-dihydro-1,3-thiazol-5-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-3-(carbamoylmethyl)-6-(carboxylatomethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoate
IUPAC传统名
zinc(2+) ion (4R)-4-[(2S)-2-{[2-(1-amino-2-methylbutyl)-4,5-dihydro-1,3-thiazol-5-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-3-(carbamoylmethyl)-6-(carboxylatomethyl)-9-(3H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoate
别名
杆菌肽锌
杆菌肽 锌盐
Bacitracin zinc salt
Zinc bacitracin
CAS号
1405-89-6
EC号
215-787-8
MDL号
MFCD00130598
PubChem SID
162225129
24891810
24892095
PubChem CID
57402735

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 57402735 external link

理论计算性质

理论计算性质

JChem
Acid pKa 3.4586437  质子受体 20 
质子供体 15  LogD (pH = 5.5) -7.635476 
LogD (pH = 7.4) -7.1978397  Log P -7.2495475 
摩尔折射率 385.3236 cm3 极化性 142.77258 Å3
极化表面积 536.53 Å2 可自由旋转的化学键 31 
里宾斯基五规则 false 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
1 M HCl: soluble50 mg/mL, clear, yellow expand 查看数据来源
熔点
250 °C (dec.)(lit.) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
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
2-8°C expand 查看数据来源
适用性
meets USP testing specifications expand 查看数据来源
生物来源
from Bacillus licheniformis expand 查看数据来源
干燥失重
≤5% loss on drying expand 查看数据来源
Empirical Formula (Hill Notation)
C66H101N17O16SZn expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  B5150 external link
Application
Bacitracin zinc salt is a peptide antibiotic used to study dysruption of bacterial cell wall synthesis at the level of peptidoglycan biosynthesis and isoprenyl metabolism. It is used to study the biosynthesis of sterols and squalene.
Biochem/physiol Actions
Bacitracin is a protease inhibitor. Antimicrobial spectrum: Gram-positive bacteria. Mode of Action: Inhibits bacterial cell wall synthesis by inhibiting dephosphorylation of lipid pyrophosphate.
Protocols & Applications
Antibiotic Selector for application, solubility, solution stability, working concentration, and mode of action information
Sigma Aldrich -  B8800 external link
Application
Bacitracin is used to study the disruption of bacterial cell wall synthesis at the level of peptidoglycan biosynthesis and isoprenyl metabolism. Used to study the biosynthesis of sterols and squalene.

参考文献

参考文献

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专利

专利

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