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
6.5871 -1.5460 -0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 2.4654 -0.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6625 0.6461 -0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3465 1.5597 0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8638 -3.0244 -0.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6047 -1.9712 0.8129 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 0.2405 -0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2196 -0.3489 -0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2099 0.8486 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5429 0.3384 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8829 0.0508 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 1.2643 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5579 -0.4408 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1983 1.7390 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 -0.8397 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5349 1.3401 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3008 -0.8085 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 -0.7114 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1335 1.5792 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3045 0.5309 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5251 1.6762 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3392 0.4000 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6456 -0.2987 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4880 -1.9194 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8728 0.1408 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7124 -0.9549 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8826 -1.9561 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1701 -1.1561 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9467 2.7462 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7919 -0.7029 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 -1.8445 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 2.0857 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8048 -1.7658 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6019 2.5096 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3936 -1.3023 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9970 2.6466 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1699 1.1071 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7877 -1.0083 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0490 -2.9647 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0808 -0.2262 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4066 -3.8330 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 27 1 0 0 0 0
2 12 2 0 0 0 0
3 20 1 0 0 0 0
3 40 1 0 0 0 0
4 22 2 0 0 0 0
5 24 1 0 0 0 0
5 41 1 0 0 0 0
6 24 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 17 2 0 0 0 0
10 19 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 24 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
23 25 2 0 0 0 0
25 26 1 0 0 0 0
25 37 1 0 0 0 0
26 27 2 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[4-(furan-2-carbonylamino)benzoyl]amino]-2-hydroxybenzoic acid
4.2 InChl
InChI=1S/C19H14N2O6/c22-15-8-7-13(10-14(15)19(25)26)21-17(23)11-3-5-12(6-4-11)20-18(24)16-2-1-9-27-16/h1-10,22H,(H,20,24)(H,21,23)(H,25,26)
4.3 InChlKey
WCJCTRHTVZUWSD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=COC(=C1)C(=O)NC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)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
