3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-1.8750 1.2812 0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9418 -2.7144 0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9041 -1.3590 -0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 0.3348 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6271 -1.0548 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2066 0.8735 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9511 0.3060 -1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2264 -1.5278 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1928 -0.4793 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5766 0.8600 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1576 -0.8240 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3998 1.8584 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 0.1793 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7489 1.5180 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5339 -0.1713 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5997 0.9195 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3380 -1.7815 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7363 -1.0387 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1763 0.9656 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4076 1.8792 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0455 0.2236 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1168 1.3143 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0202 -0.0507 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7642 -0.3407 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4483 -1.8696 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1158 2.9052 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4717 2.3280 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5714 1.4796 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4618 1.5797 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5870 0.4545 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
2 8 2 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-acetyl-2,2-dimethyl-3H-chromen-4-one
4.2 InChl
InChI=1S/C13H14O3/c1-8(14)9-4-5-12-10(6-9)11(15)7-13(2,3)16-12/h4-6H,7H2,1-3H3
4.3 InChlKey
CKWLEUNYCBGFGC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)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 |
| 三七草 |
Gynura |
Gynura segetum [Syn. Gynura japonica ] |
7. 相关靶点
8. 相关疾病
