CAS号:22327-82-8-桔梗皂苷元 - Platycodigenin-科华智慧

1. 主信息

英文名:	Platycodigenin
中文名:	桔梗皂苷元
CAS编号:	22327-82-8
化学分子式：	C₃₀H₄₈O₇
化学分子量：	520.7 g/mol
SMILES：	CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(CO)CO)O)O)C)C)C(=O)O)C
来源：	桔梗
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	5mg	HPLC≥98%	1920	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 85 89 0 1 0 0 0 0 0999 V2000 3.8133 0.9987 2.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8678 -0.9808 -1.3512 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0183 -3.3691 -0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7144 0.5695 1.9772 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8766 1.4412 -0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 2.8796 -1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 1.3315 -2.4118 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 0.8466 -0.0335 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0337 -0.4927 -0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6070 -0.4410 -0.7043 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1770 0.4660 0.5760 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2768 0.3624 0.4652 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1572 1.6217 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8599 0.3696 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 1.7534 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -0.4666 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 -0.5425 -0.3918 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2246 -1.2371 -1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 -1.9124 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 1.7708 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 0.8271 -0.1565 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5136 1.6045 1.0224 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1263 1.7747 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4384 -1.0051 0.0098 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4121 -2.1265 0.1644 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9579 0.1594 -2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2594 -1.2096 -1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -0.2968 1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -1.6691 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6773 0.6777 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5027 -1.8216 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 0.5523 1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4727 1.5501 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1465 -0.4673 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 1.6770 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 -2.8496 1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 -2.3461 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 -1.1281 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 -0.1854 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 2.6240 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 1.1241 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1255 2.3051 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 2.3666 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7494 -0.8629 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 -0.8122 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -2.2851 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4041 -2.6117 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 -2.2642 -1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5906 2.2584 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 2.4889 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 2.6102 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1353 2.7975 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 1.4226 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 1.8770 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3356 -1.2829 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 -2.2106 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 1.2466 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 -0.2360 -2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 -0.0792 -2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 -1.8433 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 -1.2289 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 -0.5808 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5723 0.3145 2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -1.4980 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 -2.6218 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1136 1.6094 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1335 0.5374 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9474 1.4925 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 -0.2724 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1838 1.5675 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1923 2.5148 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2395 -0.5441 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9391 -0.2143 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 1.5416 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1892 -1.8710 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4471 -3.8292 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9799 -2.9797 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 -2.5331 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8104 -1.6611 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1044 -2.4973 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5581 -3.3090 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3498 -4.0652 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9946 0.6780 2.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1571 0.7141 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 3.4437 -2.0472 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 24 1 0 0 0 0 2 75 1 0 0 0 0 3 25 1 0 0 0 0 3 82 1 0 0 0 0 4 32 1 0 0 0 0 4 83 1 0 0 0 0 5 33 1 0 0 0 0 5 84 1 0 0 0 0 6 35 1 0 0 0 0 6 85 1 0 0 0 0 7 35 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 24 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 27 2 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 17 44 1 0 0 0 0 18 27 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 25 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 21 35 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 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 31 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 34 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C30H48O7/c1-25(2)10-11-30(24(36)37)18(12-25)17-6-7-20-26(3)13-19(33)23(35)29(15-31,16-32)21(26)8-9-27(20,4)28(17,5)14-22(30)34/h6,18-23,31-35H,7-16H2,1-5H3,(H,36,37)/t18-,19-,20+,21+,22+,23-,26+,27+,28+,30+/m0/s1

4.3 InChlKey

APTNOIWSCDBIAS-PCHRGASXSA-N

4.4 Canonical SMILES

CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(CO)CO)O)O)C)C)C(=O)O)C

4.5 lsomeric SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(CO)CO)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.28025 5.44166 0 0
M  V30 2 C 4.95447 4.76744 0 0
M  V30 3 C 5.78022 4.2907 0 0
M  V30 4 C 5.78022 3.33721 0 0
M  V30 5 C 4.95447 2.86047 0 0
M  V30 6 C 4.12873 3.33721 0 0
M  V30 7 C 4.12873 4.2907 0 0
M  V30 8 C 3.30298 2.86047 0 0
M  V30 9 C 2.47724 3.33721 0 0
M  V30 10 C 1.65149 2.86047 0 0
M  V30 11 C 1.65149 1.90698 0 0
M  V30 12 C 2.47724 1.43023 0 0
M  V30 13 C 3.30298 1.90698 0 0
M  V30 14 C 4.12873 1.43023 0 0
M  V30 15 C 4.95447 1.90698 0 0
M  V30 16 O 5.78022 1.43023 0 0
M  V30 17 C 3.30298 -1.69374e-15 0 0
M  V30 18 C 2.47724 0.476744 0 0
M  V30 19 C 1.65149 -5.29292e-16 0 0
M  V30 20 C 0.825745 0.476744 0 0
M  V30 21 C 0.825745 1.43023 0 0
M  V30 22 C 1.37616e-15 1.90698 0 0
M  V30 23 C -0.825745 1.43023 0 0
M  V30 24 C -0.825745 0.476744 0 0
M  V30 25 C 0 -0 0 0
M  V30 26 C -0.476744 -0.825745 0 0
M  V30 27 O -1.43023 -0.825745 0 0
M  V30 28 C 0.476744 -0.825745 0 0
M  V30 29 O -2.01131e-15 -1.65149 0 0
M  V30 30 O -1.65149 8.46868e-16 0 0
M  V30 31 O -1.65149 1.90698 0 0
M  V30 32 C 0.825745 2.38372 0 0
M  V30 33 C 3.30298 0.953488 0 0
M  V30 34 C 6.60596 1.90698 0 0
M  V30 35 O 6.60596 0.953488 0 0
M  V30 36 O 7.43171 2.38372 0 0
M  V30 37 C 5.83538 5.13233 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 2 37
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 15
M  V30 8 1 5 6
M  V30 9 1 5 34
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 13
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 21
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 18
M  V30 20 1 12 33
M  V30 21 1 13 14
M  V30 22 1 13 17
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 25
M  V30 28 1 20 21
M  V30 29 1 21 22
M  V30 30 1 21 32
M  V30 31 1 22 23
M  V30 32 1 23 24
M  V30 33 1 23 31
M  V30 34 1 24 25
M  V30 35 1 24 30
M  V30 36 1 25 26
M  V30 37 1 25 28
M  V30 38 1 26 27
M  V30 39 1 28 29
M  V30 40 2 34 35
M  V30 41 1 34 36
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