CAS号:25514-31-2-鸦胆子苦素A - Bruceine A-科华智慧

1. 主信息

英文名:	Bruceine A
中文名:	鸦胆子苦素A
CAS编号:	25514-31-2
化学分子式：	C₂₆H₃₄O₁₁
化学分子量：	522.5 g/mol
SMILES：	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O
来源：	-
结构类型：	二萜类
其它名称或标识：	bruceine A bruceine A, (1beta,11beta,12alpha,15beta)-isomer isobruceine A

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%	1440	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 71 75 0 1 0 0 0 0 0999 V2000 0.6864 2.4942 1.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 -2.0680 0.5539 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 3.2216 -0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 1.8645 -2.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 -0.6221 -0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 2.1072 1.3306 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 2.8912 -0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 -3.0144 -0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7077 -1.4777 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9914 0.4508 -1.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 -1.1927 1.2246 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 0.3931 0.8643 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3503 0.7537 -0.3117 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0952 0.4158 0.3868 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8746 0.4174 -0.0107 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2505 1.9045 0.1211 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6172 -0.9989 1.4365 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0579 2.1555 -0.9362 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9571 -1.0832 0.4340 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2276 1.5245 1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 2.4390 -1.0795 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0955 -1.2981 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 -0.6197 -0.6769 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6857 0.5494 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 1.3388 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3962 -1.6108 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 2.3658 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 -1.9991 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0958 0.0182 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 -1.0771 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6126 -2.8134 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6017 -0.9281 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 2.4994 1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 -0.8502 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 -2.2039 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 -3.2535 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8435 -2.6938 -2.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 0.0550 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 0.1980 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 -1.1378 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5062 2.1743 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.6948 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 1.1788 2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 2.0445 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5973 3.5245 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 -0.6964 2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 -2.3446 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 -0.4506 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 0.0019 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7571 1.6028 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 1.3289 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 2.3745 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5624 1.0387 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5211 4.0404 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 2.1211 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5394 -2.5276 2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -3.5794 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5779 -3.3042 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8544 -2.0620 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6799 3.5900 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 2.1116 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 2.0810 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 -0.4651 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 -0.0978 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6582 -2.0622 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4857 -3.5137 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0243 -4.1753 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0114 -2.8960 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3280 -3.5864 -2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 -1.9313 -2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8092 -2.9636 -1.8377 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 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 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-methylbutanoyloxy)-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/C26H34O11/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/h10,12,14,17-21,29-31H,6-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1

4.3 InChlKey

LPZSTPCYWWRQFU-VILODJCFSA-N

4.4 Canonical SMILES

CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)CC(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)CC(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 1 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
三分三	Anisodus Acutangulus C. Y. Wu Et C .Chen Ex C. Che	-
十大功劳叶	leaf of leatherleaf Mahonia	Folium Mahoe
鸦胆子	Java Brucea Fruit	Fructus Bruceae

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