3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-4.0582 -2.0236 -0.6434 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6817 0.1372 0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 1.2341 -0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 -1.8921 0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3106 2.7226 -0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5319 0.5740 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1249 -0.6628 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 -0.8130 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3262 0.2713 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3678 1.6560 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1072 0.7284 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 1.5059 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 -0.2939 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 -0.1135 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 -1.1157 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4662 -0.8080 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8973 0.4536 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9264 1.5620 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2669 -2.9290 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4421 1.2941 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6619 -1.4873 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5329 -1.5289 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9424 2.6273 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2480 1.7532 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3243 2.3906 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4248 -1.3212 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7554 -2.1516 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9311 0.7744 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9512 -2.4975 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3144 -3.1842 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7145 -3.8431 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2345 1.6249 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4982 1.0067 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3085 2.0968 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9282 -0.8661 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9461 -1.0300 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2656 -2.3977 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
4 16 1 0 0 0 0
4 21 1 0 0 0 0
5 18 2 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
8 9 2 0 0 0 0
9 12 1 0 0 0 0
10 12 2 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4-methoxypyran-2-one
4.2 InChl
InChI=1S/C16H16O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h4-10H,1-3H3/b6-4+
4.3 InChlKey
GBJRDULCMRSYSL-GQCTYLIASA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC2=CC(=CC(=O)O2)OC)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=O)O2)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
