3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 1 0 0 0 0 0999 V2000
-0.1200 -0.9894 -0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 2.6192 -0.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0987 1.4183 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7684 0.2232 0.3509 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2616 1.4183 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2633 0.0478 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 0.2811 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2273 1.5451 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2467 -0.9187 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3554 0.2780 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1413 0.6884 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 -0.7539 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9314 -2.1281 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0332 -0.9331 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3236 -2.1336 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5183 0.5270 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1385 -0.9151 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0169 -0.2746 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5544 0.3587 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7419 2.3423 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 1.2957 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7650 1.3172 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0994 -1.2530 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3880 -3.0685 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1174 -0.9599 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8559 -3.0745 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2025 1.0262 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5271 -1.5366 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0891 -0.3994 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0416 1.1945 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
2 8 2 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 17 2 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-8,14,16H,9H2
4.3 InChlKey
CRWQDRUCLPDWEK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=CC=CC(=C2C1=O)O)C3=CC=CC=C3
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 |
| 黄龙胆 |
Yellow Gentian |
Gentiana lutea |
7. 相关靶点
8. 相关疾病
