3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
0.5738 1.9102 1.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6556 1.7116 -0.7461 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6209 -0.5530 0.7078 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1750 -0.3408 -1.9052 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5514 -1.7761 1.9049 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8229 -1.1297 -0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2402 0.1394 0.9958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7349 0.0865 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2742 0.8924 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3600 1.4452 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6453 0.3337 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 2.1512 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 -0.9376 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 0.6788 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3452 -0.3426 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 -1.1492 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3621 3.2925 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5672 0.7053 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5928 -0.0284 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 0.4201 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5230 -1.0556 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3941 -0.6073 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4236 -1.3451 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5438 -1.0814 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9338 -0.6071 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5273 -2.8126 1.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 -1.5791 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 1.3056 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3565 -1.9711 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7764 4.2057 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3926 3.0736 2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3857 3.4978 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 0.1908 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4443 0.9915 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0947 -0.8321 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1714 -2.1287 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5252 -2.1748 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3241 -0.7273 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3588 -3.5937 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5457 -2.4115 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4071 -3.2809 2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7400 -0.8361 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 11 2 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 25 1 0 0 0 0
6 42 1 0 0 0 0
7 25 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
12 17 1 0 0 0 0
13 16 2 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 25 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetic acid
4.2 InChl
InChI=1S/C19H16O7/c1-11-19(26-14-5-3-4-12(8-14)23-2)18(22)15-7-6-13(9-16(15)25-11)24-10-17(20)21/h3-9H,10H2,1-2H3,(H,20,21)
4.3 InChlKey
OCDAYYGQDOIYHS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=C(O1)C=C(C=C2)OCC(=O)O)OC3=CC=CC(=C3)OC
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
