3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
-2.9676 -2.7767 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8642 -1.2895 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2387 0.0397 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5975 1.5867 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1303 2.1181 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0165 0.1818 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 0.3932 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5976 -1.4670 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6805 -0.6178 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3023 -0.9918 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5277 0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2262 1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2160 0.9393 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4049 -2.6567 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 0.8231 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7612 2.1990 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5998 0.1115 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6329 -1.2785 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8086 0.7890 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3328 2.9912 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8563 -1.9393 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0089 -1.1701 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4751 -1.6940 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0291 2.3281 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7991 -3.1593 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7988 -3.1591 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2581 3.1548 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 -1.8786 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8575 1.8741 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3010 3.5024 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8062 3.2997 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8063 3.2999 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9067 -3.0221 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9882 -1.6372 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 15 2 0 0 0 0
5 16 1 0 0 0 0
6 19 1 0 0 0 0
6 22 2 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 21 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(7-methoxy-1,3-benzodioxol-5-yl)-2-pyridin-3-yl-1,3-oxazole
4.2 InChl
InChI=1S/C16H12N2O4/c1-19-12-5-11(6-13-15(12)21-9-20-13)14-8-18-16(22-14)10-3-2-4-17-7-10/h2-8H,9H2,1H3
4.3 InChlKey
DVMWPCNJMMDIPT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OCO2)C3=CN=C(O3)C4=CN=CC=C4
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
