3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
0.7769 -2.4869 0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 0.4716 -1.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1836 -2.0525 -0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0643 3.1052 -1.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3458 2.0268 0.3166 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 -3.0364 0.1789 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1502 -3.6878 1.0764 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6920 1.5342 0.3151 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7860 0.4211 -0.1423 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6992 1.1773 -0.3811 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0527 -0.2546 0.0093 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2783 0.7817 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2902 -1.0331 0.2525 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0721 -1.3112 -0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1472 2.9600 -0.1222 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3103 -0.8357 -0.6101 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5939 2.2496 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9104 2.1413 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5765 3.2906 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4995 1.5541 1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 0.0307 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3453 -0.0805 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5708 0.5821 1.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2018 1.3838 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1475 -2.2327 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8052 -0.1697 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3184 1.0712 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8111 -3.3326 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3359 -4.2675 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5646 1.1894 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 -0.2820 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 -1.1213 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 -1.4119 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 3.7136 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 -0.8807 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5786 2.5401 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6860 2.3112 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 2.7082 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9709 2.8803 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8673 4.2562 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6355 3.4155 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 2.1402 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5017 0.5596 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4435 2.0194 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2186 -0.0641 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3414 -1.1211 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3558 0.2982 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0732 1.3047 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6425 0.6998 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2947 -0.4224 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1442 -0.3630 -1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5986 2.4089 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3640 -1.0921 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3082 1.4240 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 -4.0053 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4274 -4.2191 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 -5.2908 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 25 1 0 0 0 0
2 9 1 0 0 0 0
2 51 1 0 0 0 0
3 13 1 0 0 0 0
3 28 1 0 0 0 0
4 15 1 0 0 0 0
4 52 1 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
6 25 2 0 0 0 0
7 28 2 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 20 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
16 25 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 24 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
21 26 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
26 27 2 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate
4.2 InChl
InChI=1S/C22H28O7/c1-10(23)28-18-17-16-12(9-13-11(6-8-27-13)15(16)19(25)29-17)21(4)14(24)5-7-20(2,3)22(18,21)26/h6,8,12,14-18,24,26H,5,7,9H2,1-4H3/t12-,14-,15+,16+,17+,18-,21-,22+/m0/s1
4.3 InChlKey
WIKUZWCBCFNRHH-ZCQRYNMDSA-N
4.4 Canonical SMILES
CC(=O)OC1C2C3C(CC4=C(C3C(=O)O2)C=CO4)C5(C1(C(CCC5O)(C)C)O)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@H]2[C@@H]3[C@H](CC4=C([C@H]3C(=O)O2)C=CO4)[C@@]5([C@@]1(C(CC[C@@H]5O)(C)C)O)C
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 |
| 刺果苏木 |
Nickernut Caesalpinia |
Caesalpinia crista |
7. 相关靶点
8. 相关疾病
