3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
1.4340 -2.2282 -1.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1027 2.1867 -1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5886 -3.1794 0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9331 -1.2122 1.9964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1563 1.4005 0.2809 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0805 -1.3551 0.6494 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0336 -2.0394 -1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5263 3.5091 -0.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3569 0.5947 0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1489 -1.0091 2.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 2.7889 2.1058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0881 -0.2944 -1.0919 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7064 -0.6969 0.2141 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5619 -0.0291 -0.7816 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2880 -0.6489 0.0615 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0007 -1.4380 -0.4166 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4661 0.9722 -1.7409 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1134 -1.9625 0.9120 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6752 0.7661 -0.4900 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3123 -1.4850 -2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4316 -1.9762 0.9055 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9928 0.9948 -1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7673 1.1395 0.1560 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9316 -0.7839 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8770 -1.7665 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1856 1.0374 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4783 -1.6534 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0872 2.3799 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4179 -0.5080 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9917 0.4227 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6948 2.0955 -1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4989 2.4287 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5021 -1.5186 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7705 3.0685 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 0.1097 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0823 0.2414 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0449 1.1061 -2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4514 -1.9570 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2570 1.5201 0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 -2.1722 -2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6036 -1.1610 -3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7702 -3.0101 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3298 0.2610 -2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2686 1.9798 -2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3569 0.9579 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4765 -0.0864 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7883 -1.8003 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4623 -1.7650 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 -2.7614 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9588 -1.6644 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2584 -3.9101 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8747 -1.4242 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6769 1.7242 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0693 2.9925 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7121 2.4318 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6771 1.0684 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9724 -0.8491 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7677 -2.5603 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8554 -1.2547 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6357 3.4651 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5817 2.3363 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0285 3.8954 1.3159 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 51 1 0 0 0 0
4 21 1 0 0 0 0
4 52 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 56 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 35 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 36 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 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 26 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 28 1 0 0 0 0
23 45 1 0 0 0 0
24 29 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 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 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 34 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-acetyloxy-10,15,16-trihydroxy-9,13-dimethyl-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/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h10,12,14-18,26-28H,5-7H2,1-4H3/t10-,12+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1
4.3 InChlKey
YDWODLQEUPYKGJ-LZFWDZGBSA-N
4.4 Canonical SMILES
CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)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)(OC5)C(=O)OC)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 |
| 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 |
7. 相关靶点
8. 相关疾病
