3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
5.4140 0.6966 0.7331 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8097 1.4899 1.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0164 -0.5309 0.4191 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4769 -1.8205 1.4837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2596 0.1070 -1.0207 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4736 -0.3755 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5578 0.5184 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7618 0.0539 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0081 -0.1635 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 1.8418 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0715 -1.7950 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1341 1.3775 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0620 0.4755 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2183 2.2714 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6293 0.2317 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3780 0.0799 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 -1.2001 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6436 -0.9556 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5929 -1.5955 -1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7404 -0.8562 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8260 0.1491 1.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2242 2.5468 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1472 -2.0756 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9109 -1.9629 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8257 -2.4928 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1253 1.7472 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5067 3.3028 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3639 0.6526 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4764 -1.7210 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6664 -1.2687 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7998 -2.4029 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 1.8913 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1770 -0.8797 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0049 0.1782 2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6516 0.7547 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6685 -1.1480 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 32 1 0 0 0 0
3 20 1 0 0 0 0
3 36 1 0 0 0 0
4 20 2 0 0 0 0
5 7 1 0 0 0 0
5 15 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 10 2 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylbenzoic acid
4.2 InChl
InChI=1S/C16H15NO4/c1-10-12(16(19)20)6-4-7-13(10)17-9-11-5-3-8-14(21-2)15(11)18/h3-9,18H,1-2H3,(H,19,20)
4.3 InChlKey
WTGMGRFVBFDHGQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1N=CC2=C(C(=CC=C2)OC)O)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
