3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-0.1035 -0.9766 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6429 2.9604 -0.9401 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9443 -1.0411 0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2215 -2.8871 0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 -3.1848 0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5157 0.4271 -0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3665 0.9745 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3360 -0.3811 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0949 1.7242 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5272 -1.0697 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5905 1.6362 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7549 -0.4114 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7820 0.9445 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4648 -2.4974 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6466 2.0413 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0354 -2.3221 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1142 -3.0852 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 3.1074 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6533 4.1624 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 3.3624 2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6112 3.8880 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2842 -2.0668 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8772 -1.3586 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7772 -1.9368 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 -0.5205 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8630 -1.0987 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 -0.3906 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 1.1140 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2944 2.6258 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7338 1.4641 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 1.3086 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0290 -4.1352 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7100 4.4532 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4173 3.8394 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0598 5.0534 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9286 2.5788 2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8199 4.3178 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 3.3911 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 -1.9742 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4485 4.8881 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 3.6631 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5710 3.8780 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4981 -1.4544 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3205 -2.4858 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4195 0.0299 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2373 -1.0060 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7221 0.3970 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 12 1 0 0 0 0
3 39 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 14 2 0 0 0 0
6 27 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 2 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenoxy)-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C21H20O6/c1-12(2)4-9-15-18(25-3)10-16(23)20-17(24)11-19(27-21(15)20)26-14-7-5-13(22)6-8-14/h4-8,10-11,22-23H,9H2,1-3H3
4.3 InChlKey
OBAJDLSUDKAJBF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C(C2=C1OC(=CC2=O)OC3=CC=C(C=C3)O)O)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
7. 相关靶点
8. 相关疾病
