3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
7.7271 -2.2473 -0.0476 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 2.8925 0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9167 0.1331 0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7059 1.0142 0.2985 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3589 0.8051 0.1563 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5582 2.3338 -0.0975 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9222 2.1168 -0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0266 1.3442 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9155 1.8217 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8662 -0.4438 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2908 -0.1226 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 -0.9692 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5556 -0.6568 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5111 -2.3381 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 1.6678 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7981 -2.0196 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7775 -2.8592 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 1.1488 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0849 0.8190 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2819 0.0288 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5257 0.6463 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2020 -1.3575 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6894 -0.1225 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3658 -2.1264 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6096 -1.5089 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7117 2.8805 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2154 1.7307 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7440 1.5069 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9333 1.9260 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5690 -0.6950 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1892 -0.9430 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3595 -0.0128 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7207 -3.0066 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7824 -2.4262 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9655 -3.9210 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4983 -0.1893 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6119 1.7252 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2518 -1.8749 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6581 0.3576 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3045 -3.2058 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 15 2 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 18 2 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
4.2 InChl
InChI=1S/C18H15FN4O2/c19-15-7-5-13(6-8-15)16-21-22-17(25-16)20-18(24)23-10-9-12-3-1-2-4-14(12)11-23/h1-8H,9-11H2,(H,20,22,24)
4.3 InChlKey
OZHWSOOZCIJFQN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC2=CC=CC=C21)C(=O)NC3=NN=C(O3)C4=CC=C(C=C4)F
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
