CAS号:128-13-2-熊去氧胆酸 - Ursodiol-科华智慧

1. 主信息

英文名:	Ursodiol
中文名:	熊去氧胆酸
CAS编号:	128-13-2
化学分子式：	C₂₄H₄₀O₄
化学分子量：	392.6 g/mol
SMILES：	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
来源：	黑熊
结构类型：	其他甾体化合物
其它名称或标识：	3 alpha,7 beta Dihydroxy 5 beta cholan 24 oic Acid 3 alpha,7 beta-Dihydroxy-5 beta-cholan-24-oic Acid Acid, Deoxyursocholic Acid, Ursacholic Acid, Ursodeoxycholic

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	60	点击购买	2-8℃	现货	-
科华智慧	5g	98%	64	点击购买	2-8℃	现货	-
科华智慧	10g	98%	112	点击购买	2-8℃	现货	-
科华智慧	25g	98%	192	点击购买	2-8℃	现货	-
科华智慧	100g	98%	640	点击购买	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 68 71 0 1 0 0 0 0 0999 V2000 1.6855 -3.3699 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 1.4528 2.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3843 1.1684 -0.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4283 -0.8845 -0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -0.9320 0.4172 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0600 0.0790 -0.1942 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2677 -1.0097 -0.3595 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9218 0.4148 -0.3529 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3176 0.4374 -1.0818 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2512 -0.1226 0.7744 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2522 -0.6434 -0.4473 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4237 1.4727 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 1.5082 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 -2.0647 0.2252 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9115 -2.1869 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3109 -1.6536 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 -2.0322 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 1.8194 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 -0.2422 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5855 0.4731 0.3487 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7255 -0.2665 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 0.1534 -2.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 2.1812 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 1.1112 1.0193 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6706 0.1483 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 1.9814 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0331 0.7706 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6151 0.2361 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 -0.5894 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -1.3088 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 0.6554 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 0.3124 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 -0.7168 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 1.7760 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 2.2486 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 1.4213 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 2.5013 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 -1.9239 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5233 -2.8268 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 -2.7853 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 -2.1273 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 -1.9039 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 -2.4063 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2611 -2.7553 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 2.6200 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 1.8097 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.3026 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -1.1960 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 0.5288 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9029 0.0246 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 -0.3006 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 -1.0118 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 0.0687 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 -0.7746 -2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 0.9638 -3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 3.1435 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5921 2.3362 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3248 1.0912 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7967 -0.9369 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 0.5098 2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 -3.5013 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 2.4684 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 2.1936 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 2.4916 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 1.4658 2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7372 0.4982 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9988 1.8622 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7617 0.8299 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 61 1 0 0 0 0 2 24 1 0 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 68 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

4.2 InChl

InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

4.3 InChlKey

RUDATBOHQWOJDD-UZVSRGJWSA-N

4.4 Canonical SMILES

CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

4.5 lsomeric SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.37605 -4.86723 0 0
M  V30 2 C 4.21861 -4.38046 0 0
M  V30 3 C 5.06144 -4.86675 0 0
M  V30 4 C 5.06172 -5.83981 0 0
M  V30 5 C 5.90456 -6.3261 0 0
M  V30 6 O 5.90483 -7.29916 0 0
M  V30 7 O 6.74711 -5.83933 0 0
M  V30 8 C 4.21833 -3.40739 0 0
M  V30 9 C 5.0606 -2.92013 0 0
M  V30 10 C 5.06032 -1.94666 0 0
M  V30 11 C 3.37432 -1.94714 0 0
M  V30 12 C 3.3746 -2.92061 0 0
M  V30 13 C 2.53115 -3.40788 0 0
M  V30 14 C 1.68742 -2.92109 0 0
M  V30 15 C 1.68715 -1.94763 0 0
M  V30 16 C 2.5306 -1.46036 0 0
M  V30 17 C 2.53032 -0.486304 0 0
M  V30 18 C 1.68659 0.00048164 0 0
M  V30 19 C 0.843138 -0.486786 0 0
M  V30 20 C 0.843417 -1.46084 0 0
M  V30 21 C 0.000556322 -1.94811 0 0
M  V30 22 C -0.842582 -1.46132 0 0
M  V30 23 C -0.84286 -0.487268 0 0
M  V30 24 C -0 -0 0 0
M  V30 25 O -1.7091 0.0123613 0 0
M  V30 26 C 0.843702 -2.46084 0 0
M  V30 27 O 3.3962 0.0139505 0 0
M  V30 28 C 3.37489 -3.92061 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 8
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 7
M  V30 8 1 8 12
M  V30 9 1 8 9
M  V30 10 1 9 10
M  V30 11 1 10 11
M  V30 12 1 11 16
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 12 28
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 1 15 20
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 1 17 27
M  V30 23 1 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 26
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 23 24
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END

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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