3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
1.4456 1.8835 0.3705 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8953 -1.2659 1.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0778 0.1429 -0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 -1.7447 -0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8747 0.1923 0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9275 -2.3270 -0.4245 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9864 0.4524 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5186 0.5278 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 -0.4540 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 -0.6574 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 0.8109 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0562 -0.4694 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6813 -0.4341 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7314 0.3349 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6763 1.2742 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0932 1.6766 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0691 1.2189 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6912 -1.5108 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6454 1.0267 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5381 -0.0268 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0617 -1.2926 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1745 -0.8721 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2797 1.5138 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1693 -1.0745 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1371 1.9613 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4295 2.6009 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6048 1.8496 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3269 -2.4993 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9518 2.0324 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7960 -0.4898 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6617 -1.7552 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 -3.1254 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3722 1.5067 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8975 1.8048 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0191 2.2373 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 10 2 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 21 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 2 0 0 0 0
11 19 2 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 21 1 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxychromen-4-one
4.2 InChl
InChI=1S/C17H12O6/c1-20-15-6-14-10(5-12(15)18)17(19)11(7-21-14)9-2-3-13-16(4-9)23-8-22-13/h2-7,18H,8H2,1H3
4.3 InChlKey
WKFSLLANSCHECV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)OC=C(C2=O)C3=CC4=C(C=C3)OCO4)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
