CAS号:83-49-8-猪去氧胆酸 - Hyodeoxycholic acid-科华智慧

1. 主信息

英文名:	Hyodeoxycholic acid
中文名:	猪去氧胆酸
CAS编号:	83-49-8
化学分子式：	C₂₄H₄₀O₄
化学分子量：	392.6 g/mol
SMILES：	CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
来源：	-
结构类型：	其他甾体化合物
其它名称或标识：	3,6-dihydroxy-5alpha-cholanoic acid hyodeoxycholic acid hyodeoxycholic acid, (3alpha,5beta,6beta)-isomer hyodeoxycholic acid, (3alpha,6beta)-isomer hyodeoxycholic acid, sodium salt

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%	24	点击购买	2-8℃	现货	-
科华智慧	25g	98%	40	点击购买	2-8℃	现货	-
科华智慧	100g	98%	100	点击购买	2-8℃	现货	-
科华智慧	500g	98%	344	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 -4.0781 0.7730 2.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7531 -3.4779 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3971 -2.8119 0.8466 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2285 -0.7037 0.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 0.6338 0.6915 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0930 0.9209 -0.5920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1955 1.0114 0.5604 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8220 0.1802 -0.6064 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3618 0.4690 -0.7796 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4965 0.4903 -0.1003 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0900 0.2319 0.5887 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5106 0.0546 -1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 0.3118 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 1.2768 1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 0.7852 1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 1.0662 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 1.0523 1.7275 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0185 -0.4426 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 2.4085 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 -1.2680 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 0.8990 -0.9677 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6052 1.9266 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0703 -1.9156 -1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8058 -2.1071 -0.1555 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9990 0.4345 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 0.3426 -2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 -1.0722 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 -1.4697 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -0.4518 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 2.0792 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -0.8739 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -0.6042 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1301 0.5775 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 -1.0096 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9823 0.2385 -2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 1.3037 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -0.4098 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 0.8104 2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 2.3458 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -0.2328 2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5532 1.4434 2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 2.0231 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 0.3731 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 2.1218 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 -0.3352 -2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0509 -0.1055 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 3.0614 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 2.5551 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 2.7953 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 -1.6797 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7888 -1.3954 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 1.9917 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 2.6704 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 2.0884 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 2.1549 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5806 -2.4858 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 -2.3427 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8611 -1.8372 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8369 0.7232 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 0.9758 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -0.6903 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 0.9720 -2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 0.3451 -2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 0.9659 2.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 -3.5710 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 -1.4031 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 -1.6218 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2254 -3.0777 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 64 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 14 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 15 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 21 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 20 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 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 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 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 26 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 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 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,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1

4.3 InChlKey

DGABKXLVXPYZII-SIBKNCMHSA-N

4.4 Canonical SMILES

CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(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]2C[C@@H]([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 1.6863 1.00048 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 18 19
M  V30 23 1 18 27
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