3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
2.3384 1.4963 1.7233 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5628 -2.4748 -0.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1246 -1.1039 1.1344 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 3.0166 0.6261 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3197 1.8213 -1.9409 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6068 -1.2423 -1.5479 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1292 0.7003 -2.1559 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9163 -3.3529 -1.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8182 1.6515 -1.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 -0.1872 0.8475 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0777 0.6454 -0.0986 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2994 -0.3110 0.2495 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6298 0.5413 0.2551 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7498 1.1521 0.3659 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3559 -1.6064 1.0796 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4631 2.0782 -0.3835 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2588 0.6049 2.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 -0.9861 0.3159 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9910 2.1119 -0.5871 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1401 -1.6889 1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2812 -1.0462 -1.0802 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4857 1.1938 -0.8713 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0282 1.2382 1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2593 1.3734 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4935 -1.2337 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6034 -2.3967 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9665 0.8970 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3916 -0.3602 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9732 -2.5319 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0104 0.1446 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 -2.0928 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0124 2.4361 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4681 1.2227 2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 -0.0330 2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7028 -1.4539 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3297 3.1384 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3427 -1.2834 2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4059 -2.7525 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 -0.5134 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3554 2.2815 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8819 2.3195 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0880 1.1011 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 0.8519 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5020 2.4342 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8014 0.8479 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6622 1.0496 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3736 -0.5809 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 3.8990 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2525 2.0547 -2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4590 -0.5475 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1133 -1.6723 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3118 -0.2524 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0595 -2.6479 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7211 -2.5896 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5169 -3.3790 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 12 1 0 0 0 0
3 47 1 0 0 0 0
4 16 1 0 0 0 0
4 48 1 0 0 0 0
5 19 1 0 0 0 0
5 49 1 0 0 0 0
6 21 1 0 0 0 0
6 51 1 0 0 0 0
7 22 1 0 0 0 0
7 52 1 0 0 0 0
8 26 2 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
15 20 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 26 1 0 0 0 0
21 39 1 0 0 0 0
22 27 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
27 28 1 0 0 0 0
28 50 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,3R,6R,8S,12R,13S,14R,15R,16S,17R)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
4.2 InChl
InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13-,14-,15-,17-,18+,19+,20+/m0/s1
4.3 InChlKey
JBDMZGKDLMGOFR-CABQPPGUSA-N
4.4 Canonical SMILES
CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O
4.5 lsomeric SMILES
CC1=CC(=O)[C@@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 十大功劳叶 |
leaf of leatherleaf Mahonia |
Folium Mahoe |
| 鸦胆子 |
Java Brucea Fruit |
Fructus Bruceae |
7. 相关靶点
8. 相关疾病
