3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-4.6123 -1.9642 -1.1828 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3485 -0.0933 -1.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1434 0.1913 -1.6455 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5103 -1.6632 0.9822 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8285 0.6589 1.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0156 1.5890 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5397 1.3664 -0.1378 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6143 0.6983 0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9800 0.1866 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4010 -1.0915 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 0.6424 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 2.1428 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7761 1.0745 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9499 0.1765 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6716 -1.4994 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2593 -0.2655 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0558 0.3539 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0466 0.6665 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4944 -0.6204 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 -0.6033 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3405 -1.0539 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2179 -1.2230 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6541 1.2928 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6782 0.8300 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7505 -2.8018 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2029 1.0096 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6796 3.1510 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5836 2.1969 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4761 2.0936 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4445 1.8664 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0279 -2.5000 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9975 0.9664 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6907 1.3529 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4845 -0.9374 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1560 -0.7516 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2673 -1.8344 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6817 1.4403 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6493 1.9108 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 -3.4754 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0733 -2.2041 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 -3.4030 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3785 -2.1648 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6573 1.9537 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0274 1.0075 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6174 0.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 25 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 11 2 0 0 0 0
4 21 1 0 0 0 0
4 42 1 0 0 0 0
5 23 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 38 1 0 0 0 0
8 24 2 3 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 15 2 0 0 0 0
12 23 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 18 1 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
22 36 1 0 0 0 0
24 37 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
4.2 InChl
InChI=1S/C18H19N3O5/c1-25-15-6-4-3-5-13(15)18(24)19-11-17(23)21-20-10-12-7-8-14(22)16(9-12)26-2/h3-10,22H,11H2,1-2H3,(H,19,24)(H,21,23)
4.3 InChlKey
BLHDTFFZFXSVAC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C(=O)NCC(=O)NN=CC2=CC(=C(C=C2)O)OC
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
