3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
-2.0827 -0.7161 1.6752 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3917 -2.0094 -0.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3848 0.1830 -0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1052 2.3567 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5201 -0.4616 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1674 -0.2053 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3010 -0.0450 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7071 -0.9681 1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0082 0.2701 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4389 0.0539 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 1.2341 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0990 -1.1907 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4626 -1.0169 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 0.2350 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9128 -0.4308 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2644 1.3822 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3495 0.3614 -1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6073 -1.2419 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2829 -0.5924 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1846 -0.2904 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7185 0.1839 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8465 2.9085 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5935 -2.0472 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1306 -0.7081 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6660 0.7930 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 -2.1886 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 2.3638 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0057 0.7436 -2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1120 -1.5221 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2613 -1.4916 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6407 -0.9572 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4174 0.4228 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1813 3.7675 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7777 3.2516 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 2.1774 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6639 -0.7971 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
4 11 1 0 0 0 0
4 22 1 0 0 0 0
5 20 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
16 27 1 0 0 0 0
17 21 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(6-methoxy-1,3-benzodioxol-5-yl)-2H-chromen-7-ol
4.2 InChl
InChI=1S/C17H14O5/c1-19-15-7-17-16(21-9-22-17)6-13(15)11-4-10-2-3-12(18)5-14(10)20-8-11/h2-7,18H,8-9H2,1H3
4.3 InChlKey
GXICMVZXUVTYBV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1C3=CC4=C(C=C(C=C4)O)OC3)OCO2
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
