3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-2.5575 -1.0331 -1.9136 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9928 1.8738 1.2217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9125 4.2837 -0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5847 -0.5896 0.1323 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7160 -0.0552 0.9075 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 3.9794 -0.2630 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8677 -1.1937 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0963 -2.6682 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7571 -1.6844 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5395 -0.5615 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3465 0.1075 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4349 -0.6281 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1453 1.5226 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6759 -0.9049 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0464 2.1207 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9884 1.3146 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5046 -1.7150 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 3.5646 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4828 -3.1081 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2965 -1.0742 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2531 -3.8605 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0666 -1.8265 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0449 -3.2197 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7846 5.3557 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3659 -0.7224 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7177 -3.1792 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2881 -3.2674 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8244 -1.5335 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3931 -1.6248 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4667 -0.1632 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5534 -1.6963 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9130 2.0698 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1207 -1.5483 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3478 -0.2979 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8703 -3.6212 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 0.0092 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2361 -4.9453 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6847 -1.3277 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1513 3.2985 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6449 -3.8055 -1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1345 5.4535 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6009 5.5951 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9433 6.0317 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 16 2 0 0 0 0
3 18 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-5-N-cyclopropyl-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
4.2 InChl
InChI=1S/C18H19N3O3/c1-19-17(23)15-9-13(16(22)20-14-7-8-14)11-21(18(15)24)10-12-5-3-2-4-6-12/h2-6,9,11,14H,7-8,10H2,1H3,(H,19,23)(H,20,22)
4.3 InChlKey
QZZCUOVXHPAQRQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC(=CN(C1=O)CC2=CC=CC=C2)C(=O)NC3CC3
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
