CAS号:14907-98-3-鸦胆子苦醇 - Brusatol-科华智慧

1. 主信息

英文名:	Brusatol
中文名:	鸦胆子苦醇
CAS编号:	14907-98-3
化学分子式：	C₂₆H₃₂O₁₁
化学分子量：	520.5 g/mol
SMILES：	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O
来源：	鸦胆子
结构类型：	二萜类
其它名称或标识：	brusatol

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%	1600	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 69 73 0 1 0 0 0 0 0999 V2000 0.7485 -1.9633 -1.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3559 2.2478 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -3.1461 -0.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -2.1751 1.8795 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 0.6406 1.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 -2.1939 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 -2.1382 -1.5541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 2.9981 1.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8892 1.1640 0.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0979 -1.0735 1.6319 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 1.7267 -0.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4227 -0.0818 -0.8853 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4161 -0.7558 0.1431 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0192 -0.1403 -0.3791 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9509 -0.4374 -0.1213 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2543 -1.6400 -0.4591 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7505 1.3898 -1.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0562 -2.2474 0.4367 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1106 1.1192 -0.2104 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2080 -0.9340 -2.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 -2.4787 0.5595 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2380 1.6665 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 0.6335 0.9034 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7787 -0.9107 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 -1.1199 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 1.5774 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 -2.0159 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7582 2.0637 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2143 -0.4389 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5506 0.8349 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8430 2.9406 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 1.2221 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -2.5588 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 1.1118 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9254 1.5372 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2801 1.3598 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 2.2161 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -0.2524 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 0.2937 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 1.7708 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5222 -2.5210 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 1.5525 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -1.4280 -2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 -0.3574 -2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 -3.5444 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 1.2574 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 2.7541 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 0.2235 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3465 -0.5446 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 -2.0062 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9987 -0.8618 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 -2.2083 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5747 -0.8278 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 -4.0515 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 -2.5424 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1391 3.6731 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8374 3.3346 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7330 2.9114 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0543 1.9003 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1836 -1.9036 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6836 -3.6022 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 -2.4554 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 0.6387 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9316 0.7737 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2253 0.8385 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7481 2.3338 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 2.7581 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1664 1.4830 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7661 2.9643 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 18 1 0 0 0 0 3 54 1 0 0 0 0 4 21 1 0 0 0 0 4 55 1 0 0 0 0 5 23 1 0 0 0 0 5 32 1 0 0 0 0 6 27 1 0 0 0 0 6 33 1 0 0 0 0 7 27 2 0 0 0 0 8 28 2 0 0 0 0 9 30 1 0 0 0 0 9 59 1 0 0 0 0 10 29 2 0 0 0 0 11 32 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 21 1 0 0 0 0 16 27 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 28 1 0 0 0 0 23 48 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 29 30 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

4.2 InChl

InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1

4.3 InChlKey

ZZZYHIMVKOHVIH-VILODJCFSA-N

4.4 Canonical SMILES

CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O

4.5 lsomeric SMILES

CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O

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 -1.10111 -2.6599 0 0
M  V30 2 C -1.08603 -1.65236 0 0
M  V30 3 C -1.70893 -1.2802 0 0
M  V30 4 C -1.69807 -0.554681 0 0
M  V30 5 O -2.56309 -0.0378575 0 0
M  V30 6 C -1.06432 -0.201321 0 0
M  V30 7 C -0.441432 -0.573481 0 0
M  V30 8 C -0.452287 -1.299 0 0
M  V30 9 C 0.170605 -1.67116 0 0
M  V30 10 C 0.804352 -1.3178 0 0
M  V30 11 C 0.815206 -0.592282 0 0
M  V30 12 C 0.192314 -0.220121 0 0
M  V30 13 C 0.0949143 0.498914 0 0
M  V30 14 C 0.596351 1.02337 0 0
M  V30 15 C 1.31903 0.958332 0 0
M  V30 16 C 1.63041 -5.59358e-16 0 0
M  V30 17 C 2.12038 -0.488918 0 0
M  V30 18 C 2.04362 -1.17683 0 0
M  V30 19 O 2.89739 -1.71201 0 0
M  V30 20 O 1.45793 -1.54571 0 0
M  V30 21 O 3.07113 -0.155092 0 0
M  V30 22 C 3.8356 -0.811551 0 0
M  V30 23 O 3.64933 -1.80183 0 0
M  V30 24 C 4.78635 -0.477725 0 0
M  V30 25 C 5.55082 -1.13418 0 0
M  V30 26 C 5.36455 -2.12447 0 0
M  V30 27 C 6.50157 -0.800358 0 0
M  V30 28 O 0.311381 0.958332 0 0
M  V30 29 C 0 -0 0 0
M  V30 30 C 2.17177 1.49517 0 0
M  V30 31 O 3.06306 1.02509 0 0
M  V30 32 O 2.13323 2.50208 0 0
M  V30 33 C 2.98597 3.03892 0 0
M  V30 34 O 0.242288 1.96677 0 0
M  V30 35 O -0.863418 0.810295 0 0
M  V30 36 C -0.426358 0.434056 0 0
M  V30 37 O -2.58902 -1.77092 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 37
M  V30 6 2 4 5
M  V30 7 1 4 6
M  V30 8 1 6 7
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 7 36
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 20
M  V30 15 1 10 11
M  V30 16 1 11 16
M  V30 17 1 11 29
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 35
M  V30 22 1 14 15
M  V30 23 1 14 34
M  V30 24 1 15 16
M  V30 25 1 15 28
M  V30 26 1 15 30
M  V30 27 1 16 17
M  V30 28 1 17 18
M  V30 29 1 17 21
M  V30 30 2 18 19
M  V30 31 1 18 20
M  V30 32 1 21 22
M  V30 33 2 22 23
M  V30 34 1 22 24
M  V30 35 2 24 25
M  V30 36 1 25 26
M  V30 37 1 25 27
M  V30 38 1 28 29
M  V30 39 2 30 31
M  V30 40 1 30 32
M  V30 41 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型