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514200-66-9(freebase) 分子结构
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trifluoroacetic acid amino (2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-acetamido-4-methylpentanamido]pentanamido]-3-methylbutanamido]pentanamido]-4-methylpentanamido]propanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]pentanamido]hexanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]hexanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-methylpentanoate

ChemBase编号:154872
分子式:C99H182F3N37O22
平均质量:2299.7342896
单一同位素质量:2298.42122531
SMILES和InChIs

SMILES:
C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)ON)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)C.C(=O)(C(F)(F)F)O
Canonical SMILES:
OC(=O)C(F)(F)F.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)ON)CC(C)C)CC(C)C)CCCNC(=N)N)CCCCN)CCCNC(=N)N)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CC(C)C)C)CO)Cc1[nH]cnc1)CC(C)C)CCCNC(=N)N
InChI:
InChI=1S/C97H181N37O20.C2HF3O2/c1-50(2)40-67(119-58(16)136)85(146)125-66(32-25-39-116-97(108)109)83(144)134-75(56(13)14)91(152)126-65(31-24-38-115-96(106)107)82(143)127-68(41-51(3)4)84(145)118-57(15)76(137)133-74(48-135)90(151)131-72(46-59-47-111-49-117-59)89(150)130-70(43-53(7)8)87(148)124-63(29-22-36-113-94(102)103)79(140)121-61(27-18-20-34-99)80(141)128-69(42-52(5)6)86(147)123-62(28-21-35-112-93(100)101)78(139)120-60(26-17-19-33-98)77(138)122-64(30-23-37-114-95(104)105)81(142)129-71(44-54(9)10)88(149)132-73(45-55(11)12)92(153)154-110;3-2(4,5)1(6)7/h47,49-57,60-75,135H,17-46,48,98-99,110H2,1-16H3,(H,111,117)(H,118,145)(H,119,136)(H,120,139)(H,121,140)(H,122,138)(H,123,147)(H,124,148)(H,125,146)(H,126,152)(H,127,143)(H,128,141)(H,129,142)(H,130,150)(H,131,151)(H,132,149)(H,133,137)(H,134,144)(H4,100,101,112)(H4,102,103,113)(H4,104,105,114)(H4,106,107,115)(H4,108,109,116);(H,6,7)/t57-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-;/m0./s1
InChIKey:
SIAUOBGYBRMVPH-BGJGLIJFSA-N

引用这个纪录

CBID:154872 http://www.chembase.cn/molecule-154872.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
trifluoroacetic acid amino (2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-acetamido-4-methylpentanamido]pentanamido]-3-methylbutanamido]pentanamido]-4-methylpentanamido]propanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]pentanamido]hexanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]hexanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-methylpentanoate
IUPAC传统名
trifluoroacetic acid amino (2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-acetamido-4-methylpentanamido]pentanamido]-3-methylbutanamido]pentanamido]-4-methylpentanamido]propanamido]-3-hydroxypropanamido]-3-(3H-imidazol-4-yl)propanamido]-4-methylpentanamido]pentanamido]hexanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]hexanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-4-methylpentanoate
别名
Ac- LRVRLASHLRKLRKRLL-NH2
Ac-Leu-Arg-Val-Arg-Leu-Ala-Ser-His-Leu- Arg-Lys-Leu-Arg-Lys-Arg-Leu-Leu-NH2
COG133
N-acetyl-L-leucyl-L-arginyl-L-valyl-L-arginyl-L-leucyl-L-alanyl-L-seryl-L-histidyl-L-leucyl-L-arginyl-L-lysyl-L-leucyl-L-arginyl-L-lysyl-L-arginyl-L-leucyl-L-Leucinamide
apoE(133-149)
COG 133 trifluoroacetate salt
CAS号
514200-66-9(freebase)
MDL号
MFCD18432706
PubChem SID
162249010
PubChem CID
71312012

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
C8624 external link 加入购物车 请登录
数据来源 数据ID
PubChem 71312012 external link

理论计算性质

理论计算性质

JChem
质子受体 38  质子供体 37 
LogD (pH = 5.5) -26.591232  LogD (pH = 7.4) -25.269226 
Log P -7.939026  摩尔折射率 622.952 cm3
极化性 222.29204 Å3 极化表面积 957.47 Å2
可自由旋转的化学键 80  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
H2O: >1 mg/mL expand 查看数据来源
外观
white lyophilized 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
保存温度
-20°C expand 查看数据来源
纯度
≥95% (HPLC) expand 查看数据来源
Empirical Formula (Hill Notation)
C97H181N37O19 · xC2HF3O2 expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  C8624 external link
Biochem/physiol Actions
COG 1333 or apoE(133-149) is a fragment of Apolipoprotein E (APOE) that mimics the functional anti-inflammatory and neuroprotective effects of the intact apoE protein. It was suggested that neuroprotective functions of the mimetic results from binding to the low-density lipoprotein receptor-related protein (LRP) or LDL receptors, and such binding results in inhibition of the N-methyl-D-aspartate (NMDA) receptor.

参考文献

参考文献

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专利

专利

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