3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
1.5975 0.2773 -1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9194 1.4362 -0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0871 -2.3715 -0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0867 1.9794 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1908 -0.8731 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3590 -0.1028 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9159 0.4500 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1014 -1.4349 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6533 0.8494 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1704 -1.8212 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2748 1.2593 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5299 -1.2198 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7531 1.0630 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6479 0.8392 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 -0.2800 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2084 1.1276 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1084 0.6710 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3282 0.7325 1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8924 -2.5817 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4711 1.8876 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3575 -2.8619 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 2.2492 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9345 1.2256 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7477 -2.2491 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1232 1.1203 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4769 -0.5311 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7014 1.4379 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4587 -0.3137 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3089 0.7550 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8604 1.5108 2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2668 0.8352 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6484 -0.2426 2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6717 -3.3063 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 -2.9880 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3704 -1.6503 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
5 12 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 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
4. 国际命名与标识
4.1 IUPAC Name
6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one
4.2 InChl
InChI=1S/C15H16O4/c1-10(2)6-7-18-14-9-12-11(8-13(14)17-3)4-5-15(16)19-12/h4-6,8-9H,7H2,1-3H3
4.3 InChlKey
ZLPLFUBVEZVYDX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1)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
