3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
1.4536 -0.8252 -1.3301 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8462 1.1544 -0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6911 0.0823 2.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7827 1.9262 1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9061 2.0868 -0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9779 -0.1544 -0.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5335 0.3633 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0173 0.4681 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5003 -0.2384 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2059 -0.8836 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4882 0.7455 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3412 -1.0174 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9574 0.0805 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 0.1624 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1619 -1.9931 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4326 -2.0618 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6738 -1.0370 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5100 -0.0162 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1268 1.1574 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 -1.1627 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9114 -0.3211 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9724 1.3497 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7641 0.8290 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6518 1.1935 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9654 0.7407 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8210 -0.5974 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8908 -0.9281 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 1.0285 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5398 -2.8095 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 -2.9339 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9762 -1.8902 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5063 -0.0237 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3853 0.6647 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 11 1 0 0 0 0
3 33 1 0 0 0 0
4 11 2 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 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 14 2 0 0 0 0
10 15 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-4-(2-oxochromen-7-yl)oxybutanoic acid
4.2 InChl
InChI=1S/C14H14O5/c1-9(14(16)17)6-7-18-11-4-2-10-3-5-13(15)19-12(10)8-11/h2-5,8-9H,6-7H2,1H3,(H,16,17)
4.3 InChlKey
UFNOBOOKHSJUHM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCOC1=CC2=C(C=C1)C=CC(=O)O2)C(=O)O
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
