3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
3.6915 -1.5506 1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3919 -1.3879 -0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 2.8314 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 -3.3872 -0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4278 -0.6227 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0984 0.0278 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2632 0.7139 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5304 0.4414 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4802 -1.4028 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9944 0.0651 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4517 -0.0114 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6628 0.5893 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2906 2.0763 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6813 1.9554 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4965 2.6959 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 -0.2273 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 -2.5331 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7991 -1.5303 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5286 -2.1893 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 3.4461 -1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0498 0.5180 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3784 1.1984 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5755 0.9474 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5143 -0.0179 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3861 -2.0187 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 -2.0777 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4895 -0.7196 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9940 -0.4213 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 2.4567 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5219 3.7584 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8091 0.2369 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 -3.2103 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 -2.1326 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9159 -3.1582 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6914 -2.1463 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1252 3.9713 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4057 4.1742 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 2.6977 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 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
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-8-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one
4.2 InChl
InChI=1S/C16H18O4/c1-16(2,19-4)10-9-12-13(18-3)7-5-11-6-8-14(17)20-15(11)12/h5-10H,1-4H3/b10-9+
4.3 InChlKey
PVBOJBJEDABADF-MDZDMXLPSA-N
4.4 Canonical SMILES
CC(C)(C=CC1=C(C=CC2=C1OC(=O)C=C2)OC)OC
4.5 lsomeric SMILES
CC(C)(/C=C/C1=C(C=CC2=C1OC(=O)C=C2)OC)OC
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
