CAS号:141360-89-6-猪苓酮B - Ergosta-7,24(28)-dien-6-one, 2,3,14,20,22-pentahydroxy-, (2beta,3beta,5beta,22R)--科华智慧

1. 主信息

英文名:	Ergosta-7,24(28)-dien-6-one, 2,3,14,20,22-pentahydroxy-, (2beta,3beta,5beta,22R)-
中文名:	猪苓酮B
CAS编号:	141360-89-6
化学分子式：	C₂₈H₄₄O₆
化学分子量：	476.6 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：	甾体类
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 78 81 0 1 0 0 0 0 0999 V2000 0.1536 -0.3191 1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -0.1970 -2.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8602 2.9192 1.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 0.4183 1.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 -3.2548 -0.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3759 0.6807 -1.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4588 0.1089 -0.7851 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2623 -0.8460 0.2022 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9234 -0.0184 -0.2914 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4610 0.4308 -0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9516 0.3282 -0.6590 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1327 1.5194 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7463 -0.9283 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 -2.0877 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 1.5195 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0718 -1.5218 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6555 -0.8955 -0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0063 0.4898 -1.2345 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3344 -0.3448 -2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 1.6074 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -2.1047 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 -0.7226 1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0137 0.1577 -2.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 -2.1686 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 1.7747 1.1880 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7274 0.5473 1.7821 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4464 0.2406 -0.7075 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7853 1.9867 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 0.9640 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1653 0.7428 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5671 -0.7003 1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9977 1.7892 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6884 -1.1416 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9735 -0.9742 2.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 0.5318 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 0.7715 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 1.9294 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 2.2391 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 -2.6896 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4236 -2.7359 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 1.4161 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 2.5115 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 -2.0832 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6268 -1.6513 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6214 -1.0444 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 0.4180 -2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 -0.5165 -2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 -1.3001 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 2.5071 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 1.5849 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 -3.0548 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -0.7039 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 -1.5950 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7526 1.0843 -2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0279 -0.1018 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3436 -0.6303 -2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1003 1.9581 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 0.4971 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 0.6718 2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6112 -0.8371 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 2.5494 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 2.4569 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0327 2.1533 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 0.1264 -3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 0.6152 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5672 2.0403 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 3.6874 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5069 1.2490 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 1.6274 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7052 -1.3507 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0183 1.6552 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6803 2.8022 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4103 -0.9866 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6201 -0.5967 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8995 -2.2091 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1734 -0.6784 3.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8779 -0.4220 3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1707 -2.0406 3.0060 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 67 1 0 0 0 0 4 26 1 0 0 0 0 4 68 1 0 0 0 0 5 24 2 0 0 0 0 6 27 1 0 0 0 0 6 69 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 16 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 15 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 15 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 16 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 27 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 26 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 26 1 0 0 0 0 25 57 1 0 0 0 0 26 59 1 0 0 0 0 27 29 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 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 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)-2,3-dihydroxy-6-methyl-5-methylideneheptan-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/C28H44O6/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,3,7-11,13-14H2,1-2,4-6H3/t17-,19-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1

4.3 InChlKey

OQDKHYZVFZGSRC-DWJOQFFMSA-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

CC(C)C(=C)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

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 2 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