3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
3.6608 0.6959 -1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0749 -0.3715 0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7054 1.7021 -1.4921 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5998 -2.9299 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5606 -2.2452 -1.1530 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3820 -0.2239 0.2412 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3370 3.0221 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0612 2.5061 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3726 1.9596 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6768 1.5416 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 2.4839 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5877 2.0461 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0785 1.1548 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1503 2.0017 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8955 1.5639 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8744 0.3785 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0755 1.0271 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8426 -0.6525 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7054 -1.9376 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9704 -0.3672 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9133 -1.3618 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2946 -0.9953 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6834 -2.6152 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3477 -2.3574 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5971 -2.9673 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5791 -0.8515 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7391 -2.2071 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4092 3.8256 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5948 3.5002 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4441 2.8381 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0109 2.0565 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0161 1.1415 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7481 1.9874 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2934 1.2061 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6870 1.5548 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5043 1.2297 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1333 0.6239 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8003 -1.1621 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3885 -3.4254 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4987 -3.1925 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6923 -1.7651 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4474 -2.9362 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6808 -4.0329 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4382 -0.2145 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7233 -2.6612 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 9 2 0 0 0 0
4 19 1 0 0 0 0
4 23 2 0 0 0 0
5 19 1 0 0 0 0
5 40 1 0 0 0 0
5 41 1 0 0 0 0
6 22 1 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 15 2 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
4.2 InChl
InChI=1S/C21H18N4O2/c22-21-18(4-3-11-24-21)19-13-17(25-27-19)12-15-6-8-16(9-7-15)14-26-20-5-1-2-10-23-20/h1-11,13H,12,14H2,(H2,22,24)
4.3 InChlKey
WSEKTEUGRLFBSE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)OCC2=CC=C(C=C2)CC3=NOC(=C3)C4=C(N=CC=C4)N
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
