3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
0.3712 -1.5599 -0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8336 0.0431 0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 -2.3798 -0.4479 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0722 0.1834 0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2765 0.1489 1.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 0.8412 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6843 1.0573 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2401 -0.4616 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5041 -0.0089 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5923 -0.7538 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7061 1.8771 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9843 0.0681 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9877 -1.4022 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1597 2.4882 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5079 0.2880 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0653 1.6031 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0564 -2.1699 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7403 0.1379 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4125 2.9202 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3280 -0.8032 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2304 0.9455 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2472 2.5863 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7578 2.9959 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8449 3.0328 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7659 2.4319 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1077 -2.2563 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4763 -2.7023 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9359 -2.6809 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3112 0.8896 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6071 0.2274 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 15 1 0 0 0 0
2 29 1 0 0 0 0
3 13 2 0 0 0 0
4 18 1 0 0 0 0
4 30 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
11 16 2 0 0 0 0
11 19 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetic acid
4.2 InChl
InChI=1S/C13H12O5/c1-6-8-3-4-10(14)7(2)12(8)18-13(17)9(6)5-11(15)16/h3-4,14H,5H2,1-2H3,(H,15,16)
4.3 InChlKey
MCEZSAXDCRQSJM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2C)O)CC(=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
