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
1.1409 2.0185 0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 -2.0782 0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0623 -1.5770 -0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5359 1.1376 -0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3616 2.4943 0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3812 -0.2894 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6996 -1.1806 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 1.0721 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7787 -0.7168 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0122 -0.7054 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7771 0.1862 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2618 0.6651 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1999 1.5630 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 -2.6703 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.6460 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2429 -0.1331 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8042 -2.4802 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0326 -1.4896 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7218 2.5377 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3193 2.6403 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4840 -3.2178 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0070 -3.0319 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 -2.9766 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4106 -1.0857 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7601 0.6133 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 -0.1565 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7109 -1.8351 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4728 -3.4796 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8512 -2.5824 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3982 -2.4990 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8836 -0.8898 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6249 -1.0776 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3765 3.0251 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7986 2.7237 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2651 2.9780 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 15 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 13 2 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
16 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
4,6,7-trimethoxy-3,5-dimethylchromen-2-one
4.2 InChl
InChI=1S/C14H16O5/c1-7-11-9(6-10(16-3)12(7)17-4)19-14(15)8(2)13(11)18-5/h6H,1-5H3
4.3 InChlKey
WPMHGXPATPESHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=CC(=C1OC)OC)OC(=O)C(=C2OC)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
