3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-0.0557 2.7064 -0.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 -2.0572 -1.4474 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8464 -2.4500 -1.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7317 -2.6945 0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3877 -2.5079 0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 3.6557 -2.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 0.8851 0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2718 -0.5609 0.4940 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2476 -0.3136 0.1650 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0487 0.7958 0.3155 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0597 2.1603 0.7614 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4159 1.9424 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2995 1.1528 0.2768 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5766 0.6236 0.5627 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9129 -1.4981 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1204 0.6214 2.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 -1.5444 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4844 -1.1741 1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1468 -0.3618 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4229 -1.7002 -0.4874 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2085 1.7371 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1750 -0.0983 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6509 -1.3429 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3609 1.9372 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1762 2.8096 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6564 0.1937 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6140 -2.9172 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 -0.0864 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9499 1.0857 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4558 2.9567 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5337 1.7673 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9451 2.8767 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7998 1.9052 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7454 0.2176 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7688 1.3910 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5902 -0.3449 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1953 0.6579 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5532 -0.4144 2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6807 -1.8580 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 -1.7567 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2142 -0.5365 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0989 0.0866 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6704 -2.2856 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1780 2.1789 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9995 0.9599 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1522 2.4617 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 2.6042 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4394 1.7507 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9304 0.8186 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2569 -0.7192 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9385 0.7147 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4418 -3.3319 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1916 -2.1701 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -3.8432 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6727 -3.1243 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 25 1 0 0 0 0
2 15 2 0 0 0 0
3 20 1 0 0 0 0
3 52 1 0 0 0 0
4 17 2 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 25 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 17 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 23 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,6R,7S,9R,13R,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione
4.2 InChl
InChI=1S/C21H28O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9,11-14,18,22H,6-8H2,1-5H3/t9-,11+,12+,13+,14-,18+,20-,21+/m1/s1
4.3 InChlKey
GESOKLRVLMVNMO-WCAPFRRUSA-N
4.4 Canonical SMILES
CC1CC(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)O
4.5 lsomeric SMILES
C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)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 |
| 非洲枯木 |
African Quassia |
Quassia africana |
| 苦木 |
Indian Quassiawood |
Picrasma quassioides [Syn. Picrasma ailanthoides] |
| 苦树皮 |
Indian Quassiawood Bark |
Picrasma quassioides [Syn. Picrasma ailanthoides] |
7. 相关靶点
8. 相关疾病
