CAS号:510-30-5-刺囊酸 - Echinocystic acid-科华智慧

1. 主信息

英文名:	Echinocystic acid
中文名:	刺囊酸
CAS编号:	510-30-5
化学分子式：	C₃₀H₄₈O₄
化学分子量：	472.7 g/mol
SMILES：	CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)O)C
来源：	皂荚
结构类型：	三萜类
其它名称或标识：	echinocystic acid

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%	320	点击购买	2-8℃	现货	-
科华智慧	500mg	HPLC≥98%	2560	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 82 86 0 1 0 0 0 0 0999 V2000 -3.0593 1.4301 -2.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2285 -1.3314 -0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4582 2.6787 1.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3397 1.0812 2.4197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 0.8816 0.1102 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5666 -0.5052 0.3815 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1348 -0.4843 0.6794 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6276 0.6000 -0.5208 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8128 0.3549 -0.4659 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7283 1.7250 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 -0.4432 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 1.7769 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 0.2844 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 -0.5346 0.2444 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7373 -1.3566 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 1.9272 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6736 0.8075 0.0227 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6741 -1.9452 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 1.7904 -0.9193 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7282 1.6974 1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 -1.2896 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8073 -1.2132 -0.5738 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4676 0.0416 2.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1971 -2.0519 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 0.0389 -1.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 -1.6188 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1320 0.5514 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 -1.9883 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6911 -0.7734 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8705 0.9223 -1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 1.0552 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7869 1.5080 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9889 -3.1382 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5140 -2.4787 -1.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 -1.0533 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 -0.1272 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 2.7512 -0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 1.3221 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 2.3675 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 2.3293 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.9162 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 -1.0650 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 -2.4073 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 2.6091 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 2.4330 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 -2.4275 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3123 -2.5380 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3802 2.7917 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 1.2659 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 1.7844 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 2.7327 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 -2.0037 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 -1.6605 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 -0.2074 2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 -0.3947 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 1.1223 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6459 -1.7857 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4783 -3.1026 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -0.7299 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -0.4359 -2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 0.8313 -2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2798 -1.3037 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7899 -2.5227 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1925 0.5291 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8142 1.3545 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6686 -0.7532 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7498 -0.8587 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3654 0.4744 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 2.0014 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9484 0.7945 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7153 2.0747 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 0.5652 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1749 1.1439 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 0.4942 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4775 -4.0361 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5332 -2.8640 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0334 -3.4072 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9575 -3.3328 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5534 -2.7959 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5089 -1.6899 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5873 -1.1045 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5425 3.1466 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 74 1 0 0 0 0 2 22 1 0 0 0 0 2 81 1 0 0 0 0 3 32 1 0 0 0 0 3 82 1 0 0 0 0 4 32 2 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 15 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 25 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 21 2 0 0 0 0 12 39 1 0 0 0 0 12 40 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 17 1 0 0 0 0 14 26 1 0 0 0 0 14 41 1 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 17 32 1 0 0 0 0 18 24 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 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 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 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 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 29 1 0 0 0 0 27 64 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 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 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

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

4.2 InChl

InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,27-,28+,29+,30+/m0/s1

4.3 InChlKey

YKOPWPOFWMYZJZ-PRIAQAIDSA-N

4.4 Canonical SMILES

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)O)C

4.5 lsomeric SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)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 -0.671751 3.52175 0 0
M  V30 2 C 1.89848e-15 2.85 0 0
M  V30 3 C 0.822724 2.375 0 0
M  V30 4 C 0.822724 1.425 0 0
M  V30 5 C 4.21885e-16 0.95 0 0
M  V30 6 C -0.822724 1.425 0 0
M  V30 7 C -0.822724 2.375 0 0
M  V30 8 C -1.64545 0.95 0 0
M  V30 9 C -2.46817 1.425 0 0
M  V30 10 C -3.2909 0.95 0 0
M  V30 11 C -3.2909 2.10942e-15 0 0
M  V30 12 C -4.11362 -0.475 0 0
M  V30 13 C -4.93634 5.06262e-15 0 0
M  V30 14 C -5.75907 -0.475 0 0
M  V30 15 C -5.75907 -1.425 0 0
M  V30 16 C -4.93634 -1.9 0 0
M  V30 17 C -4.11362 -1.425 0 0
M  V30 18 C -3.2909 -1.9 0 0
M  V30 19 C -2.46817 -1.425 0 0
M  V30 20 C -2.46817 -0.475 0 0
M  V30 21 C -1.64545 1.68754e-15 0 0
M  V30 22 C -0.822724 -0.475 0 0
M  V30 23 C 0 -0 0 0
M  V30 24 O 0.822724 -0.475 0 0
M  V30 25 C -1.64545 -1.9 0 0
M  V30 26 C -1.64545 -0.95 0 0
M  V30 27 C -5.41134 -2.72272 0 0
M  V30 28 C -4.46134 -2.72272 0 0
M  V30 29 O -6.58179 -1.9 0 0
M  V30 30 C -4.11362 0.475 0 0
M  V30 31 C 1.64545 -1.05471e-16 0 0
M  V30 32 O 1.64545 -0.95 0 0
M  V30 33 O 2.46817 0.475 0 0
M  V30 34 C 0.877686 3.21355 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 34
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 23
M  V30 8 1 5 6
M  V30 9 1 5 31
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 21
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 20
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 1 12 13
M  V30 20 1 12 30
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 15 29
M  V30 25 1 16 17
M  V30 26 1 16 27
M  V30 27 1 16 28
M  V30 28 1 17 18
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 26
M  V30 33 1 21 22
M  V30 34 1 21 25
M  V30 35 1 22 23
M  V30 36 1 23 24
M  V30 37 2 31 32
M  V30 38 1 31 33
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