3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-0.8948 0.5783 0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 -2.4253 0.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8067 2.6647 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4684 -3.2653 0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5318 2.2699 -0.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5646 -0.2743 0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6893 -0.5367 -0.3218 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4098 -1.7731 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9754 -0.9815 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4492 0.3075 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0530 -2.1197 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1492 -0.1418 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 -1.1835 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3098 1.4012 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6906 1.2018 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2130 -0.0878 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0612 -0.6683 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 0.7483 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4061 -0.3047 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9271 1.1118 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8392 0.5853 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1427 -3.1429 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5807 3.3721 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9060 2.6638 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4369 -0.7275 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0003 -2.6254 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6378 -1.5986 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7365 -1.3642 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8948 1.1629 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1164 -0.7151 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2650 1.8024 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8865 0.8677 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9985 0.5952 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3899 -4.1766 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9891 -2.7054 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2566 -3.1441 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1818 4.3597 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5180 3.5016 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1501 2.8461 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6091 3.4974 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 2.9987 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3977 1.8408 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 11 2 0 0 0 0
5 15 1 0 0 0 0
5 24 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-5,7,8-trimethoxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C18H18O6/c1-21-15-13-11(19)9-12(10-7-5-4-6-8-10)24-16(13)18(23-3)17(22-2)14(15)20/h4-8,12,20H,9H2,1-3H3
4.3 InChlKey
CSVYPJWNGKLMJM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C2=C1C(=O)CC(O2)C3=CC=CC=C3)OC)OC)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
7. 相关靶点
8. 相关疾病
