CAS号:18649-93-9-泽泻醇B - Alisol B-科华智慧

1. 主信息

英文名:	Alisol B
中文名:	泽泻醇B
CAS编号:	18649-93-9
化学分子式：	C₃₀H₄₈O₄
化学分子量：	472.7 g/mol
SMILES：	CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O
来源：	东方泽泻
结构类型：	三萜类
其它名称或标识：	alisol B

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%	750	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 82 86 0 1 0 0 0 0 0999 V2000 1.3102 -2.6650 1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1912 -0.9404 0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4262 0.1946 2.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4143 -2.0306 1.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 0.8081 -0.4730 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6996 -0.3440 0.4589 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2960 -0.5049 0.4898 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4204 1.0141 -0.1561 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0094 0.7907 -0.0360 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9017 2.1516 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8996 -1.6703 0.2410 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2653 2.0412 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 -0.3050 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5604 0.8245 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 -1.6945 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 1.9345 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 -1.4965 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 0.3825 -1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 -0.7981 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 -0.2051 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 1.5352 1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 1.1949 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2969 -1.5779 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 -0.6053 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0096 1.4467 1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2196 1.6454 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2002 -1.2586 -1.5058 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6450 -0.9157 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 -1.4816 -3.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8356 -0.8106 0.4445 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2724 -0.5549 0.7971 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8258 0.8295 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2786 1.1076 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9531 1.9578 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 -0.0271 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8933 0.7790 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 2.8755 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 2.6439 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 -2.0757 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 2.9486 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 2.0346 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 -1.8155 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 -2.6348 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 2.1743 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4184 2.9063 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 -1.3969 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -2.4239 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -0.4190 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 1.2140 -2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 0.0218 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7152 -1.0720 2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 0.0625 2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 -1.6406 2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 0.9126 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 2.5585 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 1.5552 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 1.2524 -2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 1.6501 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 -1.2420 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7719 -2.5647 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6296 0.9096 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1029 1.4404 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6923 2.4909 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 1.2294 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8860 2.6882 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3121 1.6432 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 -2.2163 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 -2.3653 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9889 -0.0005 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2988 -1.7182 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 -1.6785 -3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 -0.6223 -3.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7541 -2.3488 -3.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1877 -0.0316 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9318 -1.3931 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4431 -2.0276 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5539 1.3441 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5624 1.9548 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8778 0.2455 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3883 2.9132 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8500 1.9969 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9544 1.9259 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 68 1 0 0 0 0 2 24 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 30 1 0 0 0 0 4 76 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 23 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 67 1 0 0 0 0 28 30 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 31 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 75 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

4.2 InChl

InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1

4.3 InChlKey

GBJKHDVRXAVITG-UNPOXIGHSA-N

4.4 Canonical SMILES

CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O

4.5 lsomeric SMILES

C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.30022 2.25108 0 0
M  V30 2 C -0.824513 1.42713 0 0
M  V30 3 C -1.30022 0.603175 0 0
M  V30 4 C -2.25164 0.603175 0 0
M  V30 5 C -2.72735 1.42713 0 0
M  V30 6 C -3.5513 1.90284 0 0
M  V30 7 O -2.72735 2.37855 0 0
M  V30 8 C -4.37525 2.37855 0 0
M  V30 9 C -4.37525 1.42713 0 0
M  V30 10 O -2.72735 -0.220778 0 0
M  V30 11 C -0.000560442 0.951418 0 0
M  V30 12 C 0.824249 1.42764 0 0
M  V30 13 C 0.824266 2.38006 0 0
M  V30 14 C 1.64908 2.85628 0 0
M  V30 15 C 2.47337 2.38038 0 0
M  V30 16 C 3.29818 2.8566 0 0
M  V30 17 C 3.29791 3.80852 0 0
M  V30 18 C 4.12243 4.28424 0 0
M  V30 19 C 4.94722 3.80805 0 0
M  V30 20 O 5.79104 4.29523 0 0
M  V30 21 C 4.94749 2.85613 0 0
M  V30 22 C 4.12297 2.38041 0 0
M  V30 23 C 4.12295 1.42799 0 0
M  V30 24 C 3.29814 0.951765 0 0
M  V30 25 C 2.47335 1.42796 0 0
M  V30 26 C 1.64854 0.951736 0 0
M  V30 27 C 0.824293 -0.475906 0 0
M  V30 28 C 0 -0 0 0
M  V30 29 C 3.33618 -0.0226234 0 0
M  V30 30 C 2.47333 0.4536 0 0
M  V30 31 C 5.79131 2.36895 0 0
M  V30 32 C 5.79145 3.34307 0 0
M  V30 33 C 2.45436 3.34378 0 0
M  V30 34 O 1.64907 3.83064 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 11
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 10
M  V30 7 1 5 7
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 1 6 9
M  V30 12 1 11 28
M  V30 13 2 11 12
M  V30 14 1 12 26
M  V30 15 1 12 13
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 1 14 34
M  V30 19 1 15 25
M  V30 20 1 15 16
M  V30 21 1 16 22
M  V30 22 1 16 17
M  V30 23 1 16 33
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 2 19 20
M  V30 27 1 19 21
M  V30 28 1 21 22
M  V30 29 1 21 31
M  V30 30 1 21 32
M  V30 31 1 22 23
M  V30 32 1 23 24
M  V30 33 1 24 25
M  V30 34 1 25 26
M  V30 35 1 25 30
M  V30 36 1 26 27
M  V30 37 1 26 29
M  V30 38 1 27 28
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