3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-0.6320 2.0887 1.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3332 -1.1018 1.9696 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2844 0.0317 -0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0393 -0.3836 -0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3174 -0.9412 -2.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6900 1.8238 -0.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9602 0.1073 0.3241 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3192 1.5856 0.6772 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5151 0.1651 -0.2610 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2442 -1.2175 -0.4871 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9885 -0.8368 1.5671 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1444 -2.0506 0.8360 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2541 2.5576 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6031 1.1380 -1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0571 2.0234 1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2966 -2.1799 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 2.5482 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0245 -0.3855 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7489 -0.9498 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7016 -1.9952 -1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7581 -3.4579 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3972 -0.2664 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8361 0.0146 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3690 -0.3100 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8009 -1.0707 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4275 1.2055 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6270 0.2049 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8379 0.9600 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5487 1.4403 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7371 -0.5183 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1246 -0.2293 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 0.6672 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4908 -0.3480 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6413 -1.5263 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0142 2.3079 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4827 3.5772 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 1.2393 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 0.7659 -2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4833 1.2922 2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6046 2.9583 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3095 -2.7381 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8907 -2.7984 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 2.9948 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 3.1769 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8673 0.0369 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0245 -1.4738 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 -0.3631 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2568 -1.8997 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3039 -2.3839 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3339 -2.8592 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6838 -1.3754 -2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 -3.4279 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6832 -3.9566 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2422 -4.0914 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2987 -1.6450 2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9368 0.6890 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4049 -0.8843 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5656 -1.6378 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9094 -1.7513 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9875 2.1755 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1466 1.1987 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8924 2.1824 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5174 1.9279 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6683 -1.4118 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5276 -1.1139 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7705 -0.0009 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1820 0.6017 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 55 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
5 24 2 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 27 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4aR,5S,7R,8S,8aR)-5-hydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C25H36O6/c1-5-16(2)22(28)30-15-25-19(7-6-9-24(25)14-31-24)23(4,17(3)11-20(25)26)10-8-18-12-21(27)29-13-18/h5,12,17,19-20,26H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24?,25+/m1/s1
4.3 InChlKey
OPIBUIPAAPHGEN-ZRBKXSIYSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OCC12C(CCCC13CO3)C(C(CC2O)C)(C)CCC4=CC(=O)OC4
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCCC13CO3)[C@@]([C@@H](C[C@@H]2O)C)(C)CCC4=CC(=O)OC4
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 |
| 白花菜子 |
Semen Cleomis |
- |
| 白毛夏枯草 |
all - grass of Decumbent Bugle |
Herha Ajugae Ciliatae |
7. 相关靶点
8. 相关疾病
