CAS号:121104-96-9-Celgosivir - Celgosivir-科华智慧

1. 主信息

英文名:	Celgosivir
中文名:	Celgosivir
CAS编号:	121104-96-9
化学分子式：	C₁₂H₂₁NO₅
化学分子量：	259.30 g/mol
SMILES：	CCCC(=O)OC1CN2CCC(C2C(C1O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	(1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl butyrate (1S,6S,7S,8R,8aR)-octahydro-1,7,8-trihydroxy-6-indolizinyl butyrate, hydrochloride 6-O-butanoylcastanospermine BuCast butanoic acid, octahydro-1,7,8-trihydroxy-6-indolizinyl ester, (1S-(1alpha,6beta,7alpha,8beta,8abeta))-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	98%	2800	2-8℃	现货	-
科华智慧	10mg	98%	4000	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 39 40 0 1 0 0 0 0 0999 V2000 -2.8729 -2.1405 -0.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1565 0.4577 0.9532 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7004 -0.9978 -0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 -2.9647 0.3911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 0.4050 1.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3404 1.0566 0.1935 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.2410 0.1652 -0.5458 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0622 -1.2790 -0.0821 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5941 0.8304 -0.2988 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7378 2.4082 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 0.7477 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5972 -1.7053 -0.2535 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2645 2.3268 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -0.6873 0.3772 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6696 -0.1789 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -0.1078 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9341 0.8128 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0999 0.8509 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 0.2273 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 -1.4148 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 0.5874 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 2.6937 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 3.1495 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 1.4665 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 0.8721 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 -1.8618 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7291 2.8294 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6084 2.8177 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 -0.7678 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 -1.8794 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9999 0.9325 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 -2.8605 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2124 -1.1219 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 0.2603 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 1.8280 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2936 0.4739 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8843 1.5168 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5341 -0.1454 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 1.2187 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 30 1 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] butanoate

4.2 InChl

InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1

4.3 InChlKey

HTJGLYIJVSDQAE-VWNXEWBOSA-N

4.4 Canonical SMILES

CCCC(=O)OC1CN2CCC(C2C(C1O)O)O

4.5 lsomeric SMILES

CCCC(=O)O[C@H]1CN2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O

4.6 SDF文件

补充中

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型