CAS号:6989-24-8-贝萼皂苷元 - Bayogenin-科华智慧

1. 主信息

英文名:	Bayogenin
中文名:	贝萼皂苷元
CAS编号:	6989-24-8
化学分子式：	C₃₀H₄₈O₅
化学分子量：	488.7 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C
来源：	假贝母积雪草
结构类型：	三萜类
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	20mg	HPLC≥98%	960	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 83 87 0 1 0 0 0 0 0999 V2000 6.7538 -1.3063 -0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3367 -1.8871 1.7159 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8313 1.0031 -1.7944 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 2.7132 1.0922 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8796 1.1457 2.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 0.9554 0.1238 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1024 -0.4390 0.3548 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6686 -0.4297 0.6866 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0731 0.6923 -0.5451 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3629 0.4498 -0.4174 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2854 1.8378 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 1.8748 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9334 0.3742 -0.4857 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8483 -0.3787 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 -0.4735 0.1341 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2007 -1.8972 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 -1.3323 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 2.0130 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 0.8707 -0.0981 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2310 1.7232 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3521 1.8361 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 -1.1281 -0.6024 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7209 -2.0569 0.4450 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9530 0.0654 2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 -1.2550 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 0.1810 -2.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8262 -1.5366 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 0.6461 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 -1.8957 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4275 1.0851 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6490 1.0903 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1494 -0.6790 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3021 1.5623 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4947 -3.0513 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8675 -2.3732 -2.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 -0.9434 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 0.0056 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 2.8655 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2441 1.4754 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2582 2.4981 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 2.3927 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 -0.8707 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 -2.3506 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -2.4876 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 -1.0897 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -2.3784 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4194 2.7304 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 2.4938 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 1.8192 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0947 2.7558 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 1.2507 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8275 2.8249 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 1.4760 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.4985 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9363 -3.0949 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 -0.3935 2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 1.1423 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 -0.1755 2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 -1.9900 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 -0.7017 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 -0.1044 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 0.9538 -2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 -1.1558 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 -2.4454 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4898 0.6374 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2358 1.4543 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 2.1425 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 0.5961 -2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7398 1.0132 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3992 2.1569 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3931 0.6808 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2083 -0.6742 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1853 -0.7474 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1299 -0.8825 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2971 -1.9714 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9653 -3.9497 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5510 -3.3155 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 -2.7854 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9149 -2.6868 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2908 -3.2267 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8126 -1.5785 -2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1859 1.8069 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1310 3.1758 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 74 1 0 0 0 0 2 23 1 0 0 0 0 2 75 1 0 0 0 0 3 30 1 0 0 0 0 3 82 1 0 0 0 0 4 33 1 0 0 0 0 4 83 1 0 0 0 0 5 33 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 22 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 25 2 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 15 42 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 25 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 19 33 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 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 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 32 1 0 0 0 0 29 34 1 0 0 0 0 29 35 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 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

4.3 InChlKey

RWNHLTKFBKYDOJ-JEERONPWSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C

4.5 lsomeric SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.09672 0.454278 0 0
M  V30 2 C 0.844375 -0.4875 0 0
M  V30 3 C 0.844375 -1.4625 0 0
M  V30 4 C 6.4948e-16 -1.95 0 0
M  V30 5 C -0.844375 -1.4625 0 0
M  V30 6 C -1.68875 -1.95 0 0
M  V30 7 C -2.53312 -1.4625 0 0
M  V30 8 C -2.53312 -0.4875 0 0
M  V30 9 C -1.68875 -3.78864e-16 0 0
M  V30 10 C -1.68875 0.975 0 0
M  V30 11 C -2.53312 1.4625 0 0
M  V30 12 C -3.3775 0.975 0 0
M  V30 13 C -3.3775 1.08247e-16 0 0
M  V30 14 C -4.22187 -0.4875 0 0
M  V30 15 C -5.06625 -0 0 0
M  V30 16 C -5.06625 0.975 0 0
M  V30 17 C -4.22187 1.4625 0 0
M  V30 18 C -4.22187 2.4375 0 0
M  V30 19 C -5.06625 2.925 0 0
M  V30 20 C -5.91062 2.4375 0 0
M  V30 21 C -5.91062 1.4625 0 0
M  V30 22 C -6.88562 1.4625 0 0
M  V30 23 C -6.39812 0.618125 0 0
M  V30 24 O -7.37312 0.618125 0 0
M  V30 25 O -6.755 2.925 0 0
M  V30 26 O -5.06625 3.9 0 0
M  V30 27 C -3.3775 1.95 0 0
M  V30 28 C -3.3775 -1.95 0 0
M  V30 29 C -0.844375 -0.4875 0 0
M  V30 30 C 0 -0 0 0
M  V30 31 C -3.3775 -0.975 0 0
M  V30 32 C -0.844375 -2.4375 0 0
M  V30 33 O -1.68875 -2.925 0 0
M  V30 34 O -1.08247e-16 -2.925 0 0
M  V30 35 C 1.61789 -1.08104 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 30
M  V30 3 1 2 3
M  V30 4 1 2 35
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 29
M  V30 8 1 5 6
M  V30 9 1 5 32
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 8 31
M  V30 15 2 9 10
M  V30 16 1 9 29
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 17
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 28
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 16 21
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 27
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 19 26
M  V30 32 1 20 21
M  V30 33 1 20 25
M  V30 34 1 21 22
M  V30 35 1 21 23
M  V30 36 1 23 24
M  V30 37 1 29 30
M  V30 38 2 32 33
M  V30 39 1 32 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

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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