3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
4.2092 1.7797 -0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6519 1.7337 -0.9473 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 -0.4287 0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2640 1.3185 -0.0817 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 1.5826 -0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3205 1.5597 -1.3052 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 -1.9056 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0361 -2.2083 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7963 -1.0414 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1460 0.0958 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6726 0.2592 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 -3.4480 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1772 -1.0668 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0461 -3.4966 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8019 -2.3157 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8985 -0.4235 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8322 0.5778 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6571 1.4938 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5090 1.6190 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2996 0.6011 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7514 1.7675 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0990 1.9465 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9531 -2.3605 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8367 -2.2485 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0722 -4.3620 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9278 -0.3388 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 -4.4580 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8846 -2.3841 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1024 -1.4814 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2595 1.6048 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7086 -0.4104 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6507 1.1823 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7037 1.0538 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0749 1.9787 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7507 1.1202 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5415 2.8816 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 17 1 0 0 0 0
2 6 1 0 0 0 0
2 21 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 10 2 0 0 0 0
4 18 1 0 0 0 0
5 11 2 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 22 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,2-bis(5-methyl-1,2-oxazol-3-yl)-3H-isoindol-1-imine
4.2 InChl
InChI=1S/C16H14N4O2/c1-10-7-14(18-21-10)17-16-13-6-4-3-5-12(13)9-20(16)15-8-11(2)22-19-15/h3-8H,9H2,1-2H3
4.3 InChlKey
AFMXLMUBLQTIAP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NO1)N=C2C3=CC=CC=C3CN2C4=NOC(=C4)C
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
