3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-6.0916 0.4610 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0504 -0.9226 0.1882 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6068 2.0826 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7237 2.7244 -0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6372 0.4744 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4523 1.1017 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4626 1.3538 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5668 1.3627 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 0.5662 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3967 0.6147 -1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3893 0.5992 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0042 0.6958 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9969 0.6805 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3043 0.7288 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1410 0.8134 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9517 -0.3102 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4188 -1.6553 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3289 -0.1191 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8461 1.1717 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9508 2.2290 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1557 -2.2973 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1679 -2.3099 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2801 1.4043 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6419 -3.5942 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6540 -3.6067 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3911 -4.2488 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0269 2.0274 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7277 0.4527 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7463 0.9198 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0327 2.3468 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1039 2.3081 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3018 0.5548 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7265 -1.5419 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7459 -1.3468 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 0.5821 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9163 0.5589 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4791 0.7315 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4663 0.7051 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9956 -0.9790 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2430 3.2714 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 -1.8015 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3671 -1.8240 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4369 -4.0940 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4583 -4.1164 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0092 -5.2584 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1309 3.5447 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7207 2.9157 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 5 1 0 0 0 0
2 33 1 0 0 0 0
2 34 1 0 0 0 0
3 15 1 0 0 0 0
3 20 2 0 0 0 0
4 23 1 0 0 0 0
4 46 1 0 0 0 0
4 47 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
20 40 1 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
22 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridine-3-carboxamide
4.2 InChl
InChI=1S/C22H21N3O/c23-21(26)17-13-19(15-5-2-1-3-6-15)20(25-14-17)16-7-9-18(10-8-16)22(24)11-4-12-22/h1-3,5-10,13-14H,4,11-12,24H2,(H2,23,26)
4.3 InChlKey
GIRZDHCBMNHMEH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C(C=N3)C(=O)N)C4=CC=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
