3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-2.2172 1.8769 0.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5078 -4.7082 0.8014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9892 -5.0477 -0.8554 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5595 1.4595 -0.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8828 1.8510 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 0.6334 0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4541 -3.3802 0.2873 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3334 -0.0362 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2315 1.4513 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 3.0509 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2032 3.0755 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5621 -0.8086 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1990 -0.6552 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5217 -2.8188 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6562 -2.1999 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2931 -2.0465 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 4.2197 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4286 4.2811 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6957 5.4253 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 5.4559 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5947 1.8605 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6215 -4.2694 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3925 -0.8406 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8225 0.5255 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5264 -1.1590 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7702 -1.7462 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0191 -2.4446 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3414 -3.0056 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1872 1.9039 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0176 1.7826 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8816 -0.3378 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8034 -0.0641 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0462 -2.7837 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9792 -2.4869 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 4.2129 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5001 4.3384 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2763 6.3405 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1739 6.3951 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 0.9234 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8546 -0.1540 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0270 -0.4589 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 -1.5260 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9098 -2.7662 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 -3.7690 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5673 -5.6873 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 22 1 0 0 0 0
2 45 1 0 0 0 0
3 22 2 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 21 2 0 0 0 0
6 24 1 0 0 0 0
6 40 1 0 0 0 0
7 27 2 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 17 2 0 0 0 0
11 18 2 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
25 41 1 0 0 0 0
26 28 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
4.2 InChl
InChI=1S/C21H17N3O4/c25-20(16-9-11-22-12-10-16)24-23-13-18-3-1-2-4-19(18)28-14-15-5-7-17(8-6-15)21(26)27/h1-13H,14H2,(H,24,25)(H,26,27)/b23-13+
4.3 InChlKey
IDNLLMLUHJTAFR-YDZHTSKRSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C=NNC(=O)C2=CC=NC=C2)OCC3=CC=C(C=C3)C(=O)O
4.5 lsomeric SMILES
C1=CC=C(C(=C1)/C=N/NC(=O)C2=CC=NC=C2)OCC3=CC=C(C=C3)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
