CAS号:141360-88-5-猪苓酮A - Ergost-7-en-6-one, 2,3,14,20,22-pentahydroxy-, (2beta,3beta,5beta,22R)--科华智慧

1. 主信息

英文名:	Ergost-7-en-6-one, 2,3,14,20,22-pentahydroxy-, (2beta,3beta,5beta,22R)-
中文名:	猪苓酮A
CAS编号:	141360-88-5
化学分子式：	C₂₈H₄₆O₆
化学分子量：	478.7 g/mol
SMILES：	CC(C)C(C)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
来源：	-
结构类型：	其他甾体化合物
其它名称或标识：	-

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	5mg	HPLC≥98%	2240	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 80 83 0 1 0 0 0 0 0999 V2000 0.1139 -0.4609 1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8613 0.2198 -2.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8797 2.6602 1.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3726 0.9794 -1.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 -3.2090 -0.8023 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0064 0.1810 1.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 0.2687 -0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2235 -0.8165 0.0772 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9428 0.1083 -0.3200 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4478 0.4517 -0.0944 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9402 0.3862 -0.6091 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1436 1.6362 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 -0.8904 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 -2.0271 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 -1.4214 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6562 1.6431 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6166 -0.9227 -0.1161 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0088 0.7518 -1.1973 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3447 0.0028 -2.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 1.5955 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 -2.0579 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 -0.9460 1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 0.4101 -2.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 -2.1416 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 1.5675 1.4115 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4613 0.4146 -0.7602 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7006 0.2620 1.8498 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7845 2.2671 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8476 0.9235 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3159 0.6458 1.0586 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7276 -0.8499 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5397 1.2273 2.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8847 -1.7522 1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2144 -1.1072 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0309 0.5377 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 0.6535 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 1.8938 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 2.4534 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6378 -2.7461 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 -2.5627 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6635 -1.8893 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 -1.6526 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 1.6750 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 2.5870 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5834 -1.0254 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7028 -0.1488 -2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 -0.9115 -2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 0.8535 -2.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2987 2.5456 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 1.6211 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -2.9974 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 -0.9807 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4228 -1.8671 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 0.1746 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 -0.3137 -2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 1.3999 -2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0996 1.6991 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 -1.1872 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6087 -0.6667 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8321 0.2469 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5634 2.7195 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 2.5194 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 2.7814 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 -0.6564 -2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1704 0.5008 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7030 2.0113 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9659 1.2122 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 3.4781 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5357 1.9077 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4956 0.9741 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5555 -1.1700 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3131 2.2994 2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5803 1.1168 2.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8980 0.7496 3.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1474 -2.8038 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0546 -1.5360 2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8166 -1.6559 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4730 -2.1451 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4817 -0.9315 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8350 -0.4580 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 58 1 0 0 0 0 2 18 1 0 0 0 0 2 64 1 0 0 0 0 3 25 1 0 0 0 0 3 68 1 0 0 0 0 4 26 1 0 0 0 0 4 69 1 0 0 0 0 5 24 2 0 0 0 0 6 27 1 0 0 0 0 6 70 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 36 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 21 2 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 17 45 1 0 0 0 0 18 26 1 0 0 0 0 18 28 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 49 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 22 27 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 29 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5S)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

4.2 InChl

InChI=1S/C28H46O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15-17,19,21-24,30-34H,7-11,13-14H2,1-6H3/t16-,17-,19-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1

4.3 InChlKey

KQBCIGPPRFLKLS-UMQUCXETSA-N

4.4 Canonical SMILES

CC(C)C(C)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O

4.5 lsomeric SMILES

C[C@@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.6747 -5.24067 0 0
M  V30 2 C 7.16269 -4.3949 0 0
M  V30 3 C 8.13915 -4.39462 0 0
M  V30 4 C 6.67422 -3.5494 0 0
M  V30 5 C 7.16221 -2.70363 0 0
M  V30 6 C 5.69777 -3.54968 0 0
M  V30 7 C 5.20978 -4.39546 0 0
M  V30 8 C 4.23332 -4.39573 0 0
M  V30 9 C 3.38783 -4.8842 0 0
M  V30 10 C 4.23305 -3.41928 0 0
M  V30 11 C 5.07825 -2.93031 0 0
M  V30 12 C 5.07797 -1.95345 0 0
M  V30 13 C 3.38609 -1.95394 0 0
M  V30 14 C 3.38637 -2.9308 0 0
M  V30 15 C 2.53998 -3.41976 0 0
M  V30 16 C 1.69331 -2.93128 0 0
M  V30 17 C 1.69303 -1.95442 0 0
M  V30 18 C 2.53942 -1.46545 0 0
M  V30 19 C 2.53914 -0.488001 0 0
M  V30 20 C 1.69247 0.00048332 0 0
M  V30 21 O 1.69219 1.00048 0 0
M  V30 22 C 0.846079 -0.488484 0 0
M  V30 23 C 0.846359 -1.46594 0 0
M  V30 24 C 0.000558262 -1.9549 0 0
M  V30 25 C -0.845521 -1.46642 0 0
M  V30 26 C -0.8458 -0.488967 0 0
M  V30 27 C 0 -0 0 0
M  V30 28 O -1.71204 0.0106617 0 0
M  V30 29 O -1.71148 -1.96654 0 0
M  V30 30 C 0.846644 -2.46594 0 0
M  V30 31 C 3.38666 -3.9308 0 0
M  V30 32 O 3.38581 -0.953936 0 0
M  V30 33 O 4.2336 -5.37219 0 0
M  V30 34 O 5.69825 -5.24095 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 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 34
M  V30 9 1 8 9
M  V30 10 1 8 10
M  V30 11 1 8 33
M  V30 12 1 10 14
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 13 18
M  V30 17 1 13 14
M  V30 18 1 13 32
M  V30 19 1 14 15
M  V30 20 1 14 31
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 17 23
M  V30 24 1 17 18
M  V30 25 2 18 19
M  V30 26 1 19 20
M  V30 27 2 20 21
M  V30 28 1 20 22
M  V30 29 1 22 27
M  V30 30 1 22 23
M  V30 31 1 23 24
M  V30 32 1 23 30
M  V30 33 1 24 25
M  V30 34 1 25 26
M  V30 35 1 25 29
M  V30 36 1 26 27
M  V30 37 1 26 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