CAS号:1059-14-9-蒲公英甾醇 - Taraxasterol-科华智慧

1. 主信息

英文名:	Taraxasterol
中文名:	蒲公英甾醇
CAS编号:	1059-14-9
化学分子式：	C₃₀H₅₀O
化学分子量：	426.7 g/mol
SMILES：	CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C
来源：	-
结构类型：	三萜类
其它名称或标识：	taraxasterol

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 81 85 0 1 0 0 0 0 0999 V2000 -6.9189 -1.1321 0.6898 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5231 0.8662 -0.3601 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9441 0.9252 0.3563 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1998 -0.5251 -0.0350 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8278 -0.2889 -0.1402 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7405 -0.6848 -0.4219 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5099 0.5317 0.2198 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3103 -0.2383 0.4004 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4483 2.0053 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2975 -1.6897 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 1.1207 0.0092 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6843 2.2575 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -1.6241 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 1.8736 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0834 0.4516 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 2.3048 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2914 -1.9884 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 1.0792 -1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 0.8779 1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1868 -1.4818 0.0053 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9465 -0.8167 -1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5148 -0.9102 0.8196 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3906 1.2273 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8124 -2.1151 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 1.2837 -1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1801 -0.0811 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6596 -1.1367 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6988 0.6495 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 1.5810 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1006 -2.6041 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4395 -1.7182 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 -0.5970 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.2187 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 0.4855 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -0.2566 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0795 2.9796 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4373 2.0446 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 -1.7223 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 -2.6500 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 3.1050 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 2.4477 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -1.8303 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 -2.4451 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 2.7126 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 2.0088 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 3.2546 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 2.3384 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 -2.0351 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 -2.8734 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 2.0571 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 0.3222 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3194 1.0777 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2482 0.0120 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 0.8396 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3117 1.7743 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 -1.8732 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 0.1398 -2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 -1.2781 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7942 -1.4562 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2935 -0.8925 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2827 1.6104 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9993 1.9785 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 -2.2905 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 -3.0194 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6335 2.2565 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8351 0.5247 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 1.2378 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 -0.4620 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2428 0.1265 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5249 -0.1978 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7872 0.7699 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3099 1.5490 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 1.5890 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5394 2.5708 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7531 1.4479 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -2.9600 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6956 -3.4724 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4801 -2.2721 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1326 -1.9580 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0461 -2.4731 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4861 -1.4532 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 79 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 22 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 24 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 27 1 0 0 0 0 20 30 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 23 26 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 31 2 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol

4.2 InChl

InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1

4.3 InChlKey

XWMMEBCFHUKHEX-ZJJHUPNDSA-N

4.4 Canonical SMILES

CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C

4.5 lsomeric SMILES

C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.68394 4.31753e-16 0 0
M  V30 2 C 0.841969 -0.486111 0 0
M  V30 3 C 0.841969 -1.45833 0 0
M  V30 4 C 1.68394 -1.94444 0 0
M  V30 5 C 2.52591 -1.45833 0 0
M  V30 6 C 3.36788 -1.94444 0 0
M  V30 7 C 3.36788 -2.91667 0 0
M  V30 8 C 4.20985 -3.40278 0 0
M  V30 9 C 5.05181 -2.91667 0 0
M  V30 10 C 5.89378 -3.40278 0 0
M  V30 11 C 5.89378 -4.375 0 0
M  V30 12 C 5.05181 -4.86111 0 0
M  V30 13 C 4.20985 -4.375 0 0
M  V30 14 C 3.36788 -4.86111 0 0
M  V30 15 C 2.52591 -4.375 0 0
M  V30 16 C 2.52591 -3.40278 0 0
M  V30 17 C 1.68394 -2.91667 0 0
M  V30 18 C 0.841969 -3.40278 0 0
M  V30 19 C 2.59052e-15 -2.91667 0 0
M  V30 20 C 1.94289e-15 -1.94444 0 0
M  V30 21 C -0.841969 -1.45833 0 0
M  V30 22 C -0.841969 -0.486111 0 0
M  V30 23 C 0 -0 0 0
M  V30 24 C -9.17476e-16 0.972222 0 0
M  V30 25 C -0.841969 -2.43056 0 0
M  V30 26 C 1.68394 -4.86111 0 0
M  V30 27 C 1.68394 -3.88889 0 0
M  V30 28 C 4.5657 -5.70308 0 0
M  V30 29 C 5.53793 -5.70308 0 0
M  V30 30 O 6.73575 -4.86111 0 0
M  V30 31 C 4.20985 -2.43056 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 3 20
M  V30 5 1 3 4
M  V30 6 1 4 17
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 16
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 1 9 10
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 11 30
M  V30 19 1 12 13
M  V30 20 1 12 28
M  V30 21 1 12 29
M  V30 22 1 13 14
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 16 17
M  V30 26 1 16 27
M  V30 27 1 17 18
M  V30 28 1 17 26
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 25
M  V30 33 1 21 22
M  V30 34 1 22 23
M  V30 35 2 23 24
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
鹅不食草	Small Centipeda Herb	Herba Centipedae
牛大力	Millettiae Speciosae Radix	-

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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