3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-0.2162 -0.7698 -0.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4506 2.9779 -0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 1.9274 0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0406 -2.8347 -0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4826 -0.6488 -0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9392 0.3423 0.3897 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5351 1.6491 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7706 0.6389 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 -0.6094 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9449 1.8622 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4212 0.0777 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 0.7267 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9273 -0.4407 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9143 -1.7728 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3050 -1.6873 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2327 -0.0573 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9729 -0.0315 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4190 -0.3610 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5978 -0.3018 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3379 -0.2760 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1504 -0.4111 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7025 0.3952 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0732 2.4932 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7215 1.6401 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4327 -2.7459 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8172 0.0252 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3552 0.0589 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7587 0.5138 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8479 -1.2096 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8519 -0.3256 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2257 -0.4061 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 -0.3615 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6674 1.8650 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9331 -2.6597 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6925 -0.6939 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 10 2 0 0 0 0
3 12 1 0 0 0 0
3 33 1 0 0 0 0
4 15 1 0 0 0 0
4 34 1 0 0 0 0
5 21 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
17 20 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O5/c1-8-11(18)6-14-15(16(8)20)12(19)7-13(21-14)9-2-4-10(17)5-3-9/h2-6,13,17-18,20H,7H2,1H3
4.3 InChlKey
SLFZBNOERHGNMI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O
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 |
| 满山红 |
Dahurian Rhododendron Leaf |
Folium Rhododendri Daurici |
7. 相关靶点
8. 相关疾病
