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
-6.0971 -1.5572 0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7508 -1.5387 -0.9477 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1643 -1.8313 -0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4916 1.8487 -0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5985 2.1854 0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7940 0.4368 1.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0274 0.2628 -0.1538 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0040 0.0279 -0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3643 0.4482 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 0.6297 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3411 -0.2668 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 -0.1540 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 -0.3681 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2733 1.8339 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3873 0.5340 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6688 2.0154 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6807 0.0120 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5485 -1.5736 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4255 2.6175 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9080 -1.3030 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8418 -2.0957 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2577 0.6475 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4051 -0.2670 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7799 0.8562 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7028 0.0150 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3104 -1.2459 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2915 -2.1696 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6854 -1.2338 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9716 1.2133 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 2.3448 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1908 1.5532 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5129 2.6895 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7787 -2.2491 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3550 3.6958 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9890 -0.9860 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0055 -3.1218 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1895 0.9785 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3595 -1.4554 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2530 -3.2436 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1250 -2.7510 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3579 2.7205 0.8272 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 13 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 11 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 35 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 28 1 0 0 0 0
14 19 2 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 24 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 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-[[3-(furan-2-carbonylamino)benzoyl]amino]-2-hydroxybenzoic acid
4.2 InChl
InChI=1S/C19H14N2O6/c22-15-7-6-13(10-14(15)19(25)26)20-17(23)11-3-1-4-12(9-11)21-18(24)16-5-2-8-27-16/h1-10,22H,(H,20,23)(H,21,24)(H,25,26)
4.3 InChlKey
HTJWLEGCECXGSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)NC(=O)C2=CC=CO2)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
