3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
0.1446 1.2162 0.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8329 -2.9667 -0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 -2.4008 1.4923 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4303 -2.0378 -1.3072 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5064 -1.2628 -0.8014 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3549 -1.7742 -1.0328 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 -1.2325 2.0974 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9373 1.2689 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4527 1.1800 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6872 0.1758 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5139 1.1795 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2350 2.2226 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5727 2.4709 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0723 0.2845 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1860 0.0831 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0355 -1.1180 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9579 2.5797 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5792 0.0297 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6284 2.1693 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7078 1.4865 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3005 1.0729 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5325 3.4041 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1824 -1.6631 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2802 -1.1129 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 -1.6375 3.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1080 -3.6177 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1660 0.2923 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 2.0368 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0039 3.3334 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6719 -0.5591 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6027 -0.7273 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4529 3.5157 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2051 2.9738 1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7864 1.5711 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3863 1.0504 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9519 3.9195 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 3.0876 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2343 4.1296 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4511 -0.6229 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 -2.1650 3.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2616 -2.2912 3.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9989 -0.7423 4.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9123 -2.8044 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 -4.5326 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6984 -2.9746 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7781 -3.8844 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 26 1 0 0 0 0
3 23 2 0 0 0 0
4 24 1 0 0 0 0
4 43 1 0 0 0 0
5 24 2 0 0 0 0
6 16 2 0 0 0 0
7 23 1 0 0 0 0
7 25 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 19 1 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 20 1 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
16 23 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[2-[(Z)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-4-methylbenzoic acid
4.2 InChl
InChI=1S/C19H20N2O5/c1-12-8-9-13(19(23)24)10-16(12)26-11-14-6-4-5-7-15(14)17(21-25-3)18(22)20-2/h4-10H,11H2,1-3H3,(H,20,22)(H,23,24)/b21-17-
4.3 InChlKey
RKECPZYSBKSRJM-FXBPSFAMSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)O)OCC2=CC=CC=C2C(=NOC)C(=O)NC
4.5 lsomeric SMILES
CC1=C(C=C(C=C1)C(=O)O)OCC2=CC=CC=C2/C(=N/OC)/C(=O)NC
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
