3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-5.0996 2.5896 -0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6485 2.3059 0.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 -3.8746 -0.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4492 -1.8089 0.4698 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5283 3.0706 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2460 1.1632 -0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1575 1.9920 -1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0687 0.3586 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8654 -1.1483 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4874 0.5879 1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 -0.6240 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 -1.9590 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3859 -0.1657 1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4465 -1.3776 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2519 -0.4059 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1932 -0.6428 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9983 0.8574 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 -2.8183 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6154 -1.4181 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 -2.5585 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3204 0.9897 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5553 2.1837 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4026 0.0408 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 2.6620 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2263 0.7724 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2468 1.9865 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0613 2.1385 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8852 1.3494 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9949 -0.8157 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3486 -1.6821 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9788 -3.0127 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 0.0243 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0620 -2.1440 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8745 0.0690 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4684 -1.2319 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 -3.3135 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8308 -0.3542 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2059 0.5205 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0324 -0.8008 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5375 2.5901 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2216 3.7068 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 2.0680 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 5 1 0 0 0 0
2 21 1 0 0 0 0
3 18 2 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 2 0 0 0 0
8 11 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 13 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]pyridin-2-one
4.2 InChl
InChI=1S/C19H18N2O3/c1-12-19(13(2)24-20-12)16-7-8-18(22)21(10-16)9-14-3-5-15(6-4-14)17-11-23-17/h3-8,10,17H,9,11H2,1-2H3
4.3 InChlKey
IELJHNIVCXDKQD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)C2=CN(C(=O)C=C2)CC3=CC=C(C=C3)C4CO4
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
