3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
3.1344 1.3441 -0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2792 1.9493 0.5757 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8295 -2.7756 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5139 -0.8646 -0.4556 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5935 0.0603 -0.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2278 0.4643 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8352 -0.0259 -0.6650 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0262 -0.2570 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8799 0.7494 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1231 0.2382 -1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 -0.4045 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2633 0.7224 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0319 -1.6709 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6286 0.5851 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3288 -1.8168 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1413 -0.6849 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5332 1.7220 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8319 1.5434 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3154 2.3705 1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9868 -3.4574 1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3986 0.2086 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5438 -0.6404 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1944 0.5384 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4262 -1.1518 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1548 -0.1853 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7966 1.3323 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2469 1.3268 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7847 1.0974 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7478 -0.6454 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5686 0.0805 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7506 -2.7978 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1522 2.7199 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5128 2.3875 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1323 3.0884 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 1.5352 2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6237 2.8689 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8702 -4.0980 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1112 -4.0872 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1211 -2.7619 2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 16 1 0 0 0 0
4 21 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 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
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(3,3-dimethyloxiran-2-yl)methyl]-5,7-dimethoxychromen-2-one
4.2 InChl
InChI=1S/C16H18O5/c1-16(2)13(21-16)7-10-11(18-3)8-12-9(15(10)19-4)5-6-14(17)20-12/h5-6,8,13H,7H2,1-4H3
4.3 InChlKey
DZSSBQWTSOMKDI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(O1)CC2=C(C=C3C(=C2OC)C=CC(=O)O3)OC)C
4.5 lsomeric SMILES
-
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 |
| 飞龙掌血 |
AsiaticTodda lia |
Toddalia asiatica |
| 飞龙掌血 |
- |
- |
7. 相关靶点
8. 相关疾病
