3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-0.8827 -1.7050 -0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6214 1.2240 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6623 1.9229 0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 1.3986 -1.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 -0.7302 -0.9557 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4749 -1.5771 -0.3385 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8927 -0.4676 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4721 -0.4926 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3744 -0.3937 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6516 -0.2829 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5470 0.4478 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1250 -0.0270 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5990 0.7306 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9585 0.2070 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 -1.6426 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9728 0.7539 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9343 -1.6193 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6405 -0.4210 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4093 -0.7193 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1516 0.1753 1.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2534 1.3436 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0648 1.8745 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3858 0.4253 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 -1.2751 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7006 1.5026 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1006 1.6591 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 -1.6944 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0457 -2.5954 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4538 -2.5346 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7053 -0.4746 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1285 -1.7363 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5612 -0.0083 2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7176 2.3003 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2744 1.5808 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5855 1.2401 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4522 2.8906 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 14 2 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
6 10 2 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
7 15 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 25 1 0 0 0 0
12 19 2 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
4.2 InChl
InChI=1S/C16H14N2O4/c1-20-12-5-2-4-11(8-12)15-9-14(18-22-15)16(19)17-10-13-6-3-7-21-13/h2-9H,10H2,1H3,(H,17,19)
4.3 InChlKey
VLTZRGPEWQWHCK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C2=CC(=NO2)C(=O)NCC3=CC=CO3
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
