3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-5.9026 -0.1972 1.9074 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5510 1.7984 -2.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5494 1.7985 2.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9011 -0.1965 -1.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7898 0.5167 -0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7883 0.5171 0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 -2.5987 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2510 -1.7857 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2697 -1.7725 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5892 -0.2643 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5878 -0.2641 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8193 -1.4055 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8178 -1.4054 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8519 -1.4055 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8506 -1.4051 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9882 -0.6447 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9868 -0.6446 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0211 -0.6449 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0197 -0.6445 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7776 0.4776 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1361 1.4233 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1345 1.4236 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7761 0.4782 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8127 1.4367 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4399 1.9857 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4383 1.9862 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8111 1.4372 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0068 -3.2769 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0168 -3.2769 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 -1.7006 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3608 -1.7025 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4169 -1.6903 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4125 -1.6918 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4177 -0.3901 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4163 -0.3901 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 -0.3435 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4447 -0.3429 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7165 1.6335 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9756 2.7252 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9738 2.7256 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7149 1.6342 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 21 2 0 0 0 0
3 22 2 0 0 0 0
4 23 2 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
10 18 1 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 27 2 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]pyrrole-2,5-dione
4.2 InChl
InChI=1S/C21H14N2O4/c24-18-9-10-19(25)22(18)16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)23-20(26)11-12-21(23)27/h1-12H,13H2
4.3 InChlKey
XQUPVDVFXZDTLT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC2=CC=C(C=C2)N3C(=O)C=CC3=O)N4C(=O)C=CC4=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
