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9865-13-3 分子结构
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(6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone

ChemBase编号:72933
分子式:C62H111N11O12
平均质量:1202.61124
单一同位素质量:1201.84136805
SMILES和InChIs

SMILES:
N1(C(=O)[C@@H](N(C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)CN(C(=O)[C@H](CC)NC(=O)[C@@H](N(C)C(=O)C(C(C)C)N(C(=O)[C@@H]1CC(C)C)C)[C@H](O)[C@@H](C/C=C/C)C)C)C)CC(C)C)C(C)C)C)CC(C)C)C)C)C)CC(C)C)C
Canonical SMILES:
C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](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(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C
InChI:
InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50?,51+,52-/m1/s1
InChIKey:
PMATZTZNYRCHOR-VPYFBNRVSA-N

引用这个纪录

CBID:72933 http://www.chembase.cn/molecule-72933.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
(6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
IUPAC传统名
(6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
别名
cyclosporine
cyclosporin
Cyclosporin A
CAS号
9865-13-3
PubChem SID
162037853
PubChem CID
49867938

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
Selleck Chemicals
S2286 external link 加入购物车 请登录
数据来源 数据ID
PubChem 49867938 external link

理论计算性质

理论计算性质

JChem
Acid pKa 11.825702  质子受体 12 
质子供体 LogD (pH = 5.5) 3.6381571 
LogD (pH = 7.4) 3.6381428  Log P 3.6381574 
摩尔折射率 327.1417 cm3 极化性 127.97144 Å3
极化表面积 278.8 Å2 可自由旋转的化学键 15 
里宾斯基五规则 false 

分子性质

分子性质

安全信息 产品相关信息 生物活性(PubChem)
保存条件
-20°C expand 查看数据来源
成盐信息
Free Base expand 查看数据来源

详细说明

详细说明

Selleck Chemicals Selleck Chemicals
Selleck Chemicals -  S2286 external link
Research Area: Immunology
Biological Activity:
Cyclosporin A (Cyclosporine A) is an immunosuppressant agent widely used in post-allogeneic organ transplant to reduce the activity of the immune system. [2] Cyclosporin A (Cyclosporine A) is thought to bind to the cytosolic protein cyclophilin (immunophilin) of immunocompetent lymphocytes, especially T-lymphocytes. This complex of ciclosporin and cyclophilin inhibits calcineurin, which, under normal circumstances, is responsible for activating the transcription of interleukin 2. In T-cells, activation of the T-cell receptor normally increases intracellular calcium, which acts via calmodulin to activate calcineurin. Calcineurin then dephosphorylates the transcription factor NF-AT (nuclear factor of activated T-cells), which moves to the nucleus of the T-cell and increases the activity of genes coding for IL-2 and related cytokines. Cyclosporin A (Cyclosporine A) prevents the dephosphorlyation of NF-AT by binding to cyclophilin. [1]

参考文献

参考文献

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  • http://en.wikipedia.org/wiki/Ciclosporin
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专利

专利

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互联网资源

互联网资源

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