3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
2.4022 1.8510 1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4331 0.8210 2.5580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4876 1.7450 0.4093 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5974 2.0997 -0.1649 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6906 -1.2546 -0.5435 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6132 -5.7163 -1.0520 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2202 3.8721 0.1838 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3646 2.3262 -1.7273 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3822 3.8017 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3714 3.1245 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 3.2994 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5449 1.5958 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0614 1.6666 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4331 0.6443 -2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7735 1.4788 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 0.6988 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 0.3057 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6174 -0.0471 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5092 -0.6754 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4582 -0.4590 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 -1.3442 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7304 -1.3138 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4888 -1.0936 1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5748 -0.5689 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 -2.6513 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7574 -2.6209 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5634 -3.2898 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 -1.8086 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6837 -1.8582 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5909 -4.6289 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2588 4.9188 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4902 2.2612 -2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5740 4.3493 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3257 4.2697 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2372 3.1531 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3257 3.6181 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9173 4.0630 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2008 3.0961 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4948 2.0373 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5651 0.5454 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0681 0.2791 -2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9294 -0.8911 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 -0.8632 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6665 -0.8015 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6392 -1.0454 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6200 -0.0938 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4026 -3.1601 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7171 -3.1051 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6648 -2.3123 2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5883 -2.4031 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 24 1 0 0 0 0
5 29 2 0 0 0 0
6 30 3 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 2 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 28 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R,9S)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile
4.2 InChl
InChI=1S/C24H20N4O2/c25-11-16-3-5-18(6-4-16)23(29)27-13-17-10-20(15-27)22-8-7-21(24(30)28(22)14-17)19-2-1-9-26-12-19/h1-9,12,17,20H,10,13-15H2/t17-,20+/m0/s1
4.3 InChlKey
QXFHCWWFBSPWJW-FXAWDEMLSA-N
4.4 Canonical SMILES
C1[C@H]2CN(C[C@@H]1C3=CC=C(C(=O)N3C2)C4=CN=CC=C4)C(=O)C5=CC=C(C=C5)C#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
