CAS号:508-01-0-大豆皂醇A - Soyasapogenol A-科华智慧

1. 主信息

英文名:	Soyasapogenol A
中文名:	大豆皂醇A
CAS编号:	508-01-0
化学分子式：	C₃₀H₅₀O₄
化学分子量：	474.7 g/mol
SMILES：	CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)C)C)C)(C)CO)O)C)C
来源：	-
结构类型：	-
其它名称或标识：	olean-12-ene-3,21,22,23-tetrol soyasapogenol A

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%	896	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 84 88 0 1 0 0 0 0 0999 V2000 -6.2637 -1.3656 -1.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8117 0.7682 -1.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1425 0.1132 0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 1.0817 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 0.8596 -0.0840 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4140 -0.5423 -0.3519 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9959 -0.5970 -0.5490 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7650 0.5862 0.4907 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6604 0.2556 0.5860 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5996 1.6844 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -0.3332 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -0.3145 -0.5245 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0981 1.6909 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6596 1.1201 -0.4072 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2381 0.1782 0.6733 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5101 1.9324 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6085 -1.3235 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 -2.0913 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0385 1.8247 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 1.6966 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 -1.1758 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7582 -1.2557 0.3260 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4381 -0.1278 -1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 -0.1667 1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 -1.3137 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6762 -2.3155 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 1.0778 -0.2650 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1812 -1.3650 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 0.0779 0.7873 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9509 1.2615 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 1.9315 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6352 0.4481 2.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 -2.2241 1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7641 -2.0769 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 -1.1009 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 -0.2029 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 2.7215 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 1.3027 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 -0.6935 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 2.2734 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2967 2.2240 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 2.3790 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 2.6754 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 -1.0035 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -2.3907 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 -2.7093 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6536 -2.5243 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 2.8385 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3155 1.3098 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 1.7993 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 2.7244 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 1.2722 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 -1.8104 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6011 -1.5115 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -0.5675 -2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 -0.4281 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 0.9540 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 -1.2287 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 -0.1208 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 0.2641 2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 -1.0696 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2526 -2.3190 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0839 -3.3095 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3555 -2.3421 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5828 2.0788 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 0.4435 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7081 1.1962 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7032 2.2709 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 2.0295 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7395 2.9431 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 1.4557 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7159 0.3575 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1540 -0.2682 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3463 1.4530 2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6545 -2.3644 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 -1.7599 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 -3.2197 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8593 -2.0818 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4352 -3.1224 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -1.6211 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6011 -2.2701 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7755 0.7586 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 -0.3538 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7813 1.7708 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 81 1 0 0 0 0 2 27 1 0 0 0 0 2 82 1 0 0 0 0 3 29 1 0 0 0 0 3 83 1 0 0 0 0 4 30 1 0 0 0 0 4 84 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 20 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 19 1 0 0 0 0 14 27 1 0 0 0 0 14 31 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 26 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 28 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 28 34 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 69 1 0 0 0 0 31 70 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

(3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol

4.2 InChl

InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1

4.3 InChlKey

CDDWAYFUFNQLRZ-KJVHGCRFSA-N

4.4 Canonical SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)C)C)C)(C)CO)O)C)C

4.5 lsomeric SMILES

C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)CO)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 -0.941158 0.722176 0 0
M  V30 2 C 2.00125e-15 0.974359 0 0
M  V30 3 C 0.84382 1.46154 0 0
M  V30 4 C 1.68764 0.974359 0 0
M  V30 5 C 2.53146 1.46154 0 0
M  V30 6 C 2.53146 2.4359 0 0
M  V30 7 C 3.37528 2.92308 0 0
M  V30 8 C 4.2191 2.4359 0 0
M  V30 9 C 5.06292 2.92308 0 0
M  V30 10 C 5.06292 3.89744 0 0
M  V30 11 C 5.90674 4.38462 0 0
M  V30 12 C 6.75056 3.89744 0 0
M  V30 13 C 6.75056 2.92308 0 0
M  V30 14 C 5.90674 2.4359 0 0
M  V30 15 C 5.90674 1.46154 0 0
M  V30 16 C 5.06292 0.974359 0 0
M  V30 17 C 4.2191 1.46154 0 0
M  V30 18 C 3.37528 0.974359 0 0
M  V30 19 C 3.37528 -3.67797e-15 0 0
M  V30 20 C 2.53146 -0.487179 0 0
M  V30 21 C 1.68764 -1.40628e-15 0 0
M  V30 22 C 0.84382 -0.487179 0 0
M  V30 23 C 0 0 0 0
M  V30 24 O -0.84382 -0.487179 0 0
M  V30 25 O 0.84382 -1.46154 0 0
M  V30 26 C 1.68764 -0.974359 0 0
M  V30 27 C 5.06292 -4.97608e-15 0 0
M  V30 28 C 4.2191 0.487179 0 0
M  V30 29 C 7.23774 2.07926 0 0
M  V30 30 C 7.72492 2.92308 0 0
M  V30 31 O 8.2121 2.07926 0 0
M  V30 32 O 7.59438 4.38462 0 0
M  V30 33 C 4.2191 3.41026 0 0
M  V30 34 C 0.127179 1.94038 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 23
M  V30 3 1 2 3
M  V30 4 1 2 34
M  V30 5 1 3 4
M  V30 6 1 4 21
M  V30 7 1 4 5
M  V30 8 1 5 18
M  V30 9 2 5 6
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 17
M  V30 13 1 8 9
M  V30 14 1 9 14
M  V30 15 1 9 10
M  V30 16 1 9 33
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 12 32
M  V30 21 1 13 14
M  V30 22 1 13 29
M  V30 23 1 13 30
M  V30 24 1 14 15
M  V30 25 1 15 16
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 28
M  V30 29 1 18 19
M  V30 30 1 18 27
M  V30 31 1 19 20
M  V30 32 1 20 21
M  V30 33 1 21 22
M  V30 34 1 21 26
M  V30 35 1 22 23
M  V30 36 1 22 25
M  V30 37 1 23 24
M  V30 38 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
黑大豆	Black Soyabean	Glycine max
鸡骨草	Canton Love-pea Vine	Herba Abri
山豆根	Vietmese Sophora Root	Radix Sophorae Tonkinensis

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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