3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
-2.0184 -0.7386 0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 -1.8315 0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3489 2.7329 -0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0934 -3.0774 -0.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2424 -0.1915 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3151 -1.2935 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6747 -0.3137 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3619 1.0407 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6522 -0.9044 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 1.4222 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9848 0.4501 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0469 -2.7399 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4447 2.0088 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7147 1.5982 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0713 0.1697 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9895 -1.3437 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7467 3.0116 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0224 0.7426 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7986 -3.3924 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3782 -2.9717 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 3.0667 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5284 2.3146 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 -4.0201 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6481 -2.2179 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2290 -0.7326 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2060 -0.8338 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 2.6037 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2461 2.7052 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8516 4.1003 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 14 2 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 22 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
4. 国际命名与标识
4.1 IUPAC Name
8-(hydroxymethyl)-5,7-dimethoxychromen-2-one
4.2 InChl
InChI=1S/C12H12O5/c1-15-9-5-10(16-2)8(6-13)12-7(9)3-4-11(14)17-12/h3-5,13H,6H2,1-2H3
4.3 InChlKey
FAMKZZUKJPKMBR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C2=C1C=CC(=O)O2)CO)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
