3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
2.5623 1.7834 -0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4255 3.1637 -0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6534 0.5324 -0.4128 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2502 -1.5605 -1.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6660 -2.0511 -0.5052 O 0 5 0 0 0 0 0 0 0 0 0 0
7.0142 -3.2609 -1.2971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3518 0.8022 0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4527 -2.2009 -0.7886 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.2873 -0.0521 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3943 1.9918 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8625 2.1274 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1225 0.6147 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7308 0.4767 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3874 -1.4615 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 3.0063 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 2.9025 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0881 -0.7746 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7202 1.4108 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6677 -1.8156 2.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2040 -2.4677 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8529 2.0288 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6974 3.8546 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4327 -1.0914 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0647 1.0940 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4209 -0.1571 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9924 3.2839 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7716 0.9493 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7635 -3.1586 2.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3001 -3.8107 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5797 -4.1560 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1246 1.0930 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3069 -0.2382 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0130 0.0491 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1952 -1.2821 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5483 -1.1384 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8228 -0.4871 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8302 0.1879 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0835 4.0059 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3663 -1.5034 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4849 2.3798 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8151 -1.0505 2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9788 -2.2169 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4167 4.8396 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6893 -2.0647 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8022 1.8476 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9014 3.7483 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9817 -3.4276 3.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1557 -4.5875 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6543 -5.2017 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5168 2.0056 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2603 -0.3882 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0601 0.1962 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7980 -2.1929 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5963 0.2995 -0.5518 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 11 2 0 0 0 0
3 36 1 0 0 0 0
3 54 1 0 0 0 0
4 36 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 35 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
12 37 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
16 22 2 0 0 0 0
17 23 1 0 0 0 0
17 39 1 0 0 0 0
18 24 2 0 0 0 0
18 40 1 0 0 0 0
19 28 1 0 0 0 0
19 41 1 0 0 0 0
20 29 2 0 0 0 0
20 42 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 26 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
25 36 1 0 0 0 0
26 46 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
31 33 1 0 0 0 0
31 50 1 0 0 0 0
32 34 2 0 0 0 0
32 51 1 0 0 0 0
33 35 2 0 0 0 0
33 52 1 0 0 0 0
34 35 1 0 0 0 0
34 53 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
4-[(3E)-3-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
4.2 InChl
InChI=1S/C28H18N2O6/c31-27-21(16-24-14-15-26(36-24)19-6-12-23(13-7-19)30(34)35)17-25(18-4-2-1-3-5-18)29(27)22-10-8-20(9-11-22)28(32)33/h1-17H,(H,32,33)/b21-16+
4.3 InChlKey
BBQRBOIMSKMFFO-LTGZKZEYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=CC3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)N2C5=CC=C(C=C5)C(=O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C2=C/C(=C\C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])/C(=O)N2C5=CC=C(C=C5)C(=O)O
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
