3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
2.7687 -1.3586 1.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9753 1.7324 0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5029 3.5772 0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8094 2.3211 -0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1076 -0.5221 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1926 -0.0295 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1467 0.3924 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4102 1.3432 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5336 -0.0199 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3084 -0.9544 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3817 -1.9915 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3025 2.1741 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1814 -0.2615 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 -0.1751 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0142 -1.5205 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9895 -2.3402 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5184 -0.6587 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5604 -0.5721 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7986 -2.2075 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2079 -0.8140 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7393 1.8850 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1907 -2.5159 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4249 -2.2654 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1048 -2.3923 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 -0.1448 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7329 0.0095 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 -1.3706 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7378 -2.9515 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0227 -0.8472 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0974 -0.6932 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2852 -2.6271 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3248 3.9360 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3333 4.1485 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2490 -1.1233 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 7 2 0 0 0 0
2 12 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 21 3 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
8 12 2 0 0 0 0
8 21 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-4-(furan-2-yl)-5-methyl-6-phenylpyridine-3-carbonitrile
4.2 InChl
InChI=1S/C17H13N3O/c1-11-15(14-8-5-9-21-14)13(10-18)17(19)20-16(11)12-6-3-2-4-7-12/h2-9H,1H3,(H2,19,20)
4.3 InChlKey
QWWARMPAKBZUOU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(N=C1C2=CC=CC=C2)N)C#N)C3=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
