3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
1.7052 0.2075 2.6711 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4165 -2.1610 -1.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5260 2.3406 -0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5645 0.4814 0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9191 -1.0449 0.7071 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -0.2278 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 -1.0024 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3428 -1.3136 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2428 -0.3112 1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1173 -1.4965 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1514 -0.2265 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2982 -1.2466 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6772 -0.7909 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4671 -0.3053 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5867 0.8624 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9587 0.5735 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7002 -1.7236 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2633 1.0053 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2180 0.7048 -1.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3374 1.8728 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0047 -1.2919 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2863 0.0726 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6530 1.7940 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4243 3.2272 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8207 -0.6949 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4790 0.8232 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5506 -2.2738 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6350 -1.4187 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1880 -1.8532 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1352 -1.1483 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3514 0.9359 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1315 1.2579 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4956 -2.7903 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4640 0.6436 -2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6768 2.7204 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7921 -2.0292 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2377 2.5805 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1353 -0.3007 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 4.2469 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9982 3.1371 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6711 3.1066 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 38 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 3 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 30 1 0 0 0 0
15 20 2 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
23 37 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
4.2 InChl
InChI=1S/C19H17NO4/c1-24-17-10-14(7-8-16(17)21)9-15-11-18(22)20(19(15)23)12-13-5-3-2-4-6-13/h2-10,21H,11-12H2,1H3
4.3 InChlKey
OZMZWURROSXPNR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=C2CC(=O)N(C2=O)CC3=CC=CC=C3)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
