CAS号:19595-18-7-25S-牛膝甾酮 - 25S-Inokosterone-科华智慧

1. 主信息

英文名:	25S-Inokosterone
中文名:	25S-牛膝甾酮
CAS编号:	19595-18-7
化学分子式：	C₂₇H₄₄O₇
化学分子量：	480.6 g/mol
SMILES：	CC(CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)CO
来源：	-
结构类型：	-
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≥94%	3200	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 0.8153 -1.2728 1.9916 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9268 -2.3098 0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 3.8581 1.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 0.4508 1.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1784 -2.2850 -1.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 1.9893 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9879 1.4319 1.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 -0.9591 -0.0582 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7514 -1.6367 0.5937 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6341 -1.6525 0.7148 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2064 0.3853 -0.0224 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4558 0.8768 -0.8554 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3943 0.5573 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 -1.1431 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 -3.1211 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 -3.1206 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 1.1370 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 -0.0351 -0.5672 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0289 -1.5259 0.1160 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5928 -1.2407 -1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 2.3427 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0052 -1.9895 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 0.1321 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 0.8381 -2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 -1.4953 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 2.5049 0.9114 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5179 -0.0495 0.1018 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6090 1.5881 1.1492 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0422 -2.1378 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9513 0.1395 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4135 1.6036 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8394 1.8142 -0.9266 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9093 1.0150 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1750 3.3100 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 -1.2723 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 0.6414 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7851 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 1.1320 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -3.5811 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 -3.7112 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 -3.4723 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 -3.8459 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 2.1847 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7731 1.1581 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 0.2176 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -1.0040 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -2.2864 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -0.5507 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 2.7136 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 3.0155 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 -3.0657 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 -0.2325 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1485 -0.4933 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0971 0.9956 -2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.1187 -2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 1.6316 -2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 2.2924 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 -1.7624 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 0.5674 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9632 1.6973 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 -1.4338 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0698 -2.4986 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 -3.0575 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 -3.2512 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6252 -0.4649 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0274 -0.2242 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 4.4202 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 0.7185 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4357 1.3982 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7136 2.2117 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3567 1.9767 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8535 1.4846 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7332 -0.0637 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8915 1.1900 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1775 3.4907 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1375 3.7163 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4652 3.8755 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1843 1.1230 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 58 1 0 0 0 0 2 19 1 0 0 0 0 2 64 1 0 0 0 0 3 26 1 0 0 0 0 3 67 1 0 0 0 0 4 27 1 0 0 0 0 4 68 1 0 0 0 0 5 25 2 0 0 0 0 6 28 1 0 0 0 0 6 69 1 0 0 0 0 7 33 1 0 0 0 0 7 78 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 22 2 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 25 1 0 0 0 0 18 45 1 0 0 0 0 19 27 1 0 0 0 0 19 29 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 28 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 32 34 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 34 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 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)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6S)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

4.2 InChl

InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1

4.3 InChlKey

JQNVCUBPURTQPQ-BMZRUTLMSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C[C@@H](CC[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)CO

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 6.67374 -1.85813 0 0
M  V30 2 C 7.16221 -2.70363 0 0
M  V30 3 C 6.67422 -3.5494 0 0
M  V30 4 C 5.69777 -3.54968 0 0
M  V30 5 C 5.20978 -4.39546 0 0
M  V30 6 C 4.23332 -4.39573 0 0
M  V30 7 C 3.38783 -4.8842 0 0
M  V30 8 C 4.23305 -3.41928 0 0
M  V30 9 C 5.07825 -2.93031 0 0
M  V30 10 C 5.07797 -1.95345 0 0
M  V30 11 C 3.38609 -1.95394 0 0
M  V30 12 C 3.38637 -2.9308 0 0
M  V30 13 C 2.53998 -3.41976 0 0
M  V30 14 C 1.69331 -2.93128 0 0
M  V30 15 C 1.69303 -1.95442 0 0
M  V30 16 C 2.53942 -1.46545 0 0
M  V30 17 C 2.53914 -0.488001 0 0
M  V30 18 C 1.69247 0.00048332 0 0
M  V30 19 O 1.69219 1.00048 0 0
M  V30 20 C 0.846079 -0.488484 0 0
M  V30 21 C 0.846359 -1.46594 0 0
M  V30 22 C 0.000558262 -1.9549 0 0
M  V30 23 C -0.845521 -1.46642 0 0
M  V30 24 C -0.8458 -0.488967 0 0
M  V30 25 C 0 -0 0 0
M  V30 26 O -1.71204 0.0106617 0 0
M  V30 27 O -1.71148 -1.96654 0 0
M  V30 28 C 0.846644 -2.46594 0 0
M  V30 29 C 3.38666 -3.9308 0 0
M  V30 30 O 3.38581 -0.953936 0 0
M  V30 31 O 4.2336 -5.37219 0 0
M  V30 32 O 5.69825 -5.24095 0 0
M  V30 33 C 8.13866 -2.70335 0 0
M  V30 34 O 8.62713 -3.54884 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 33
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 5 32
M  V30 8 1 6 7
M  V30 9 1 6 8
M  V30 10 1 6 31
M  V30 11 1 8 12
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 16
M  V30 16 1 11 12
M  V30 17 1 11 30
M  V30 18 1 12 13
M  V30 19 1 12 29
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 21
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 17 18
M  V30 26 2 18 19
M  V30 27 1 18 20
M  V30 28 1 20 25
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 21 28
M  V30 32 1 22 23
M  V30 33 1 23 24
M  V30 34 1 23 27
M  V30 35 1 24 25
M  V30 36 1 24 26
M  V30 37 1 33 34
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
灵芝	Lucid Ganoderma	Ganoderma Lucidum seu Japonicum
牛膝	root of Twotooth Achyranthes	Radix Achyranthis bidentatae

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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