CAS号:6426-43-3-蒲公英甾醇乙酸酯 - Taraxasterol acetate-科华智慧

1. 主信息

英文名:	Taraxasterol acetate
中文名:	蒲公英甾醇乙酸酯
CAS编号:	6426-43-3
化学分子式：	C₃₂H₅₂O₂
化学分子量：	468.8 g/mol
SMILES：	CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)OC(=O)C)C
来源：	-
结构类型：	三萜类
其它名称或标识：	taraxasterol acetate taraxasteryl acetate urs-20(30)-en-3-ol acetate

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	10mg	HPLC≥98%	640	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 86 90 0 1 0 0 0 0 0999 V2000 -6.3224 -0.3272 0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5530 -2.2701 1.4919 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 1.1354 -0.3033 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7105 0.9407 0.4546 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5458 -0.2114 -0.2048 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4921 -0.2739 -0.1900 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0770 -0.1555 -0.6537 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7509 1.0288 0.1379 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9482 -0.4532 0.3932 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5549 2.2780 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 -1.3857 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7773 0.8705 0.2248 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6364 -1.5511 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 2.2232 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 2.3576 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 1.1144 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 2.0517 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 -1.4766 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5162 1.5492 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 0.6851 1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -1.7105 -0.1555 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2298 -0.0453 -2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 -0.2711 0.4636 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3029 -1.4411 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1470 0.7349 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 1.2315 -1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8008 -0.6473 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2199 -1.5002 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 1.5727 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8382 2.1593 1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4761 -2.9571 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 -2.0200 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9217 -1.5033 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1251 -1.7327 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 -0.4367 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 -0.0580 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 0.8046 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 -0.6227 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 3.2484 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 2.1589 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3892 -1.2710 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 -2.3296 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 -1.9026 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -2.3515 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 3.0488 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 2.5627 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 3.1714 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0686 2.6569 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5656 2.9872 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 1.9267 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 -1.7068 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 -2.3190 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 2.5018 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0822 0.8091 -2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 1.7205 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 -0.1619 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 0.4756 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0817 1.5624 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 -1.9212 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 0.9858 -2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 -0.5154 -2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 -0.5515 -2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7152 -0.4193 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6357 -1.4238 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 -2.4064 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0336 0.9765 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8474 1.4867 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5980 2.1758 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6387 0.4797 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1263 1.3617 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6608 -1.1633 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8852 -0.5266 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 2.4887 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 0.8162 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9291 1.7926 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5893 3.1839 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9296 2.1172 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 1.9782 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 -3.2260 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 -3.8288 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 -2.8086 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 -2.6265 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0491 -1.8513 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8220 -1.7940 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8457 -0.9243 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5987 -2.6776 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 33 1 0 0 0 0 2 33 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 35 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 23 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 24 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 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 28 1 0 0 0 0 21 31 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 27 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 28 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 32 2 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 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 34 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 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-yl] acetate

4.2 InChl

InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21-,23-,24+,25-,26+,27-,29-,30+,31-,32-/m1/s1

4.3 InChlKey

SFEUTIOWNUGQMZ-ZHLOSDGBSA-N

4.4 Canonical SMILES

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

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 -1.68764 5.40878e-16 0 0
M  V30 2 C -0.84382 0.487179 0 0
M  V30 3 C -0.84382 1.46154 0 0
M  V30 4 C -1.68764 1.94872 0 0
M  V30 5 C -2.53146 1.46154 0 0
M  V30 6 C -3.37528 1.94872 0 0
M  V30 7 C -3.37528 2.92308 0 0
M  V30 8 C -4.2191 3.41026 0 0
M  V30 9 C -5.06292 2.92308 0 0
M  V30 10 C -5.90674 3.41026 0 0
M  V30 11 C -5.90674 4.38462 0 0
M  V30 12 C -5.06292 4.87179 0 0
M  V30 13 C -4.2191 4.38462 0 0
M  V30 14 C -3.37528 4.87179 0 0
M  V30 15 C -2.53146 4.38462 0 0
M  V30 16 C -2.53146 3.41026 0 0
M  V30 17 C -1.68764 2.92308 0 0
M  V30 18 C -0.84382 3.41026 0 0
M  V30 19 C -6.49053e-16 2.92308 0 0
M  V30 20 C 2.16351e-16 1.94872 0 0
M  V30 21 C 0.84382 1.46154 0 0
M  V30 22 C 0.84382 0.487179 0 0
M  V30 23 C 0 0 0 0
M  V30 24 C 1.67672e-15 -0.974359 0 0
M  V30 25 C 0.84382 2.4359 0 0
M  V30 26 C -1.68764 4.87179 0 0
M  V30 27 C -1.68764 3.89744 0 0
M  V30 28 C -4.57574 5.71561 0 0
M  V30 29 C -5.5501 5.71561 0 0
M  V30 30 O -6.75056 4.87179 0 0
M  V30 31 C -6.75056 5.84615 0 0
M  V30 32 O -5.90674 6.33333 0 0
M  V30 33 C -7.59438 6.33333 0 0
M  V30 34 C -4.2191 2.4359 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 34
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 36 1 30 31
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
大蓟	all-grass of Thistle	Herba Cirsii Japonici;Radix Cirsii Japonici;Herba
鹅不食草	Small Centipeda Herb	Herba Centipedae
金沸草	All - grass of Japanese Inula	Herba Inulae
佩兰	Fortune Eupatorium Herb	Herba Eupatorii
旋覆花	Inula Flower	Flos Inulae

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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