3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 58 0 1 0 0 0 0 0999 V2000
-0.5005 0.8594 -3.0718 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 -0.1723 -1.5386 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7817 -0.3288 -2.4379 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 1.1667 0.6725 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 -0.9592 2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 -1.5850 1.7903 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8129 -1.8094 0.8631 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4894 -0.8277 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3584 -1.2015 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1033 -0.6916 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7248 -1.4569 3.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0472 0.5134 1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7505 -0.9682 -1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0177 -1.3122 -2.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 0.4922 -1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5518 0.7652 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6424 1.9352 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5495 -0.1957 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7690 2.0973 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6133 0.0515 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3518 2.9271 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8591 3.2599 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6935 -0.8970 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2361 4.0799 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 4.2462 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8073 -0.8133 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6284 -1.9005 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8516 -1.7287 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6728 -2.8159 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7844 -2.7301 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2296 -2.4099 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2490 -2.7991 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5838 -1.4401 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2672 0.1323 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7894 -1.2431 3.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6188 -2.5396 3.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3995 -0.9779 4.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 0.7798 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 1.0398 2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4973 0.9518 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8419 -1.9707 -3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6976 -1.8289 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5250 -0.4104 -2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4922 -1.1077 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 2.8251 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7164 3.4140 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0063 4.8441 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9691 5.1426 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8761 -0.0383 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7692 -1.9812 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7173 -1.6618 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6206 -3.5955 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5975 -3.4428 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 3 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 13 2 0 0 0 0
4 19 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-phenylquinolin-4-yl)-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
4.2 InChl
InChI=1S/C26H23N3O/c1-15-23-22(14-19-24(23)26(19,2)3)29(28-15)25(30)18-13-21(16-9-5-4-6-10-16)27-20-12-8-7-11-17(18)20/h4-13,19,24H,14H2,1-3H3/t19-,24-/m1/s1
4.3 InChlKey
MZBXMARLFUHJEU-NTKDMRAZSA-N
4.4 Canonical SMILES
CC1=NN(C2=C1[C@H]3[C@@H](C2)C3(C)C)C(=O)C4=CC(=NC5=CC=CC=C54)C6=CC=CC=C6
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
