CAS号:874485-32-2-(25RS)-鲁斯可皂苷元 - (25RS)-Ruscogenin-科华智慧

1. 主信息

英文名:	(25RS)-Ruscogenin
中文名:	(25RS)-鲁斯可皂苷元
CAS编号:	874485-32-2
化学分子式：	C₂₇H₄₂O₄
化学分子量：	430.6 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C)OC1
来源：	阔叶山麦冬
结构类型：	甾体皂苷及其苷元类
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	10mg	HPLC≥98%	358	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 73 78 0 1 0 0 0 0 0999 V2000 3.5113 0.9107 -0.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9829 -0.3063 1.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6603 -2.4619 0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9616 0.9988 0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 -0.8621 -0.0900 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0143 0.5036 0.3247 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0297 -0.7496 0.5325 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4028 0.7404 -0.2039 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3571 0.7582 0.4826 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3537 -0.3892 0.3017 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1215 1.4833 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 -1.9401 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 -1.4057 -0.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7461 -1.8100 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8261 -0.2041 -0.2761 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2906 -0.2931 -0.1556 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6404 -1.0707 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 2.1107 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2540 1.2733 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8282 -1.0730 0.5630 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6332 -2.7199 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -0.4393 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 2.2757 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 -0.6077 -1.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7181 1.5866 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3052 -0.7436 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5985 0.7356 0.5240 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3853 0.6200 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 0.6160 0.1538 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9541 0.7313 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0631 1.7322 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 0.5268 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 -1.0489 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 0.7440 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 1.1229 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -0.2506 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 1.6651 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9963 2.4546 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 -2.9405 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 -1.8640 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9869 -1.6210 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 -2.5339 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 -2.1323 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9717 -2.0865 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 -0.9507 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -0.3689 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 2.8958 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 2.2821 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 -0.9303 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 -2.5951 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5164 -3.1406 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 -3.4533 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7781 -0.3495 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 -1.4273 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7664 3.2948 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 -0.4513 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1883 -0.0217 -2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6522 -1.6646 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 1.4268 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9374 2.6456 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6140 -1.0629 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9343 -1.3416 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4378 1.0134 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 1.6074 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1393 0.4258 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5430 -0.3479 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4046 0.6315 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 1.7063 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 -2.9573 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6008 2.7178 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8448 1.6295 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5448 1.7026 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5095 0.4488 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 30 1 0 0 0 0 3 20 1 0 0 0 0 3 69 1 0 0 0 0 4 27 1 0 0 0 0 4 73 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 16 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 28 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 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 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol

4.2 InChl

InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15?,16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1

4.3 InChlKey

QMQIQBOGXYYATH-ZBTLHKOBSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C)OC1

4.5 lsomeric SMILES

C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O)C)C)O[C@]16CCC(CO6)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.50679 -0.869943 0 0
M  V30 2 C 0.502262 -0.869943 0 0
M  V30 3 C 1.85037e-15 -1.73989 0 0
M  V30 4 C -1.00452 -1.73989 0 0
M  V30 5 C -1.50679 -0.869943 0 0
M  V30 6 C -2.07596 -1.65334 0 0
M  V30 7 C -2.9969 -1.35411 0 0
M  V30 8 C -2.9969 -0.385777 0 0
M  V30 9 O -2.07596 -0.0865451 0 0
M  V30 10 C -3.83556 0.0990844 0 0
M  V30 11 C -4.67532 -1.35344 0 0
M  V30 12 C -3.83666 -1.83831 0 0
M  V30 13 C -3.83724 -2.80766 0 0
M  V30 14 C -4.677 -3.29185 0 0
M  V30 15 C -5.51567 -2.80699 0 0
M  V30 16 C -5.51508 -1.83764 0 0
M  V30 17 C -6.35425 -1.35248 0 0
M  V30 18 C -7.19401 -1.83668 0 0
M  V30 19 C -7.1946 -2.80603 0 0
M  V30 20 C -6.35543 -3.29119 0 0
M  V30 21 C -6.35572 -4.26003 0 0
M  V30 22 C -7.19518 -4.74371 0 0
M  V30 23 C -8.03436 -4.25856 0 0
M  V30 24 C -8.03406 -3.28972 0 0
M  V30 25 O -8.9006 -4.75817 0 0
M  V30 26 O -5.48999 -4.76054 0 0
M  V30 27 C -5.48969 -3.7917 0 0
M  V30 28 C -2.97093 -2.33882 0 0
M  V30 29 C -1.76554 -2.6087 0 0
M  V30 30 O -1.00452 6.16791e-16 0 0
M  V30 31 C -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 31
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 9
M  V30 7 1 5 6
M  V30 8 1 5 30
M  V30 9 1 6 7
M  V30 10 1 6 29
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 10
M  V30 15 1 10 11
M  V30 16 1 11 16
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 28
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 20
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 2 18 19
M  V30 27 1 19 24
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 20 27
M  V30 31 1 21 22
M  V30 32 1 21 26
M  V30 33 1 22 23
M  V30 34 1 23 24
M  V30 35 1 23 25
M  V30 36 1 30 31
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