3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
3.9285 -1.7970 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7214 0.8661 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0483 0.9818 0.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0553 -1.5419 -0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6002 0.5190 0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7431 1.4336 0.7109 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 -0.1148 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6480 -1.1262 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0031 -0.8009 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 0.5359 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0892 1.2219 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7219 -0.4537 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4442 1.5473 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9967 0.4546 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7379 -0.6280 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0321 -0.2468 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3366 -0.8772 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3016 -2.2288 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0440 2.2551 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3517 -2.1723 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 2.0409 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6808 2.6053 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2355 1.3669 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4330 -1.5592 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2213 -1.8606 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8769 -1.0106 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9485 -0.2576 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4347 -2.6338 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7392 -1.4024 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0504 -3.0191 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6416 2.7814 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7409 2.7201 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1348 2.3337 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 6 1 0 0 0 0
3 16 1 0 0 0 0
4 12 2 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 14 2 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
9 10 2 0 0 0 0
10 13 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide
4.2 InChl
InChI=1S/C13H14N2O4/c1-8-6-12(15-19-8)14-13(16)9-4-5-10(17-2)11(7-9)18-3/h4-7H,1-3H3,(H,14,15,16)
4.3 InChlKey
LZELTTNSPNYMCU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NO1)NC(=O)C2=CC(=C(C=C2)OC)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
