3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-6.0663 -0.2671 -2.1247 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7653 -0.8268 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 -4.1079 0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0260 1.3440 0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8313 -0.0785 0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3569 -1.1649 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2357 -1.8902 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9023 -2.1057 -1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8440 -3.2945 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5239 -3.5016 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 0.0915 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2655 0.4614 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4051 1.5595 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6450 0.6895 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9274 2.8605 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5892 1.1586 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1605 1.9859 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3011 3.0722 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0655 0.9051 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7954 0.4854 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7056 1.0889 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1655 0.2492 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0756 0.8529 1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8056 0.4328 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7164 -1.2997 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1790 -1.9776 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1895 -2.2217 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1482 -1.6659 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9355 -3.2444 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6317 -3.7839 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0771 -4.1400 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5993 -3.4652 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4341 -1.5847 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7052 -5.0353 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4732 2.1913 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3319 -0.1480 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2652 3.7176 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4335 1.7402 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 1.7894 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2314 2.1459 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6987 4.0826 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 0.3422 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1502 1.4128 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5740 0.9954 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8726 0.2527 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
2 33 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 35 1 0 0 0 0
5 11 2 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-imine
4.2 InChl
InChI=1S/C19H21ClN4/c20-15-5-3-4-14(12-15)13-22-18-19(8-10-21-11-9-19)24-17-7-2-1-6-16(17)23-18/h1-7,12,21,24H,8-11,13H2,(H,22,23)
4.3 InChlKey
YAFQFNOUYXZVPZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC12C(=NCC3=CC(=CC=C3)Cl)NC4=CC=CC=C4N2
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
