3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 35 0 1 0 0 0 0 0999 V2000
-1.1986 -1.2911 0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2075 1.1044 -1.0606 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3101 0.6711 -0.4213 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6714 -0.0603 -1.0739 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0711 -1.3112 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 -0.1244 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4733 1.0523 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 0.3071 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5626 -2.5976 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4939 -2.5541 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4231 -3.3788 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2797 -0.1393 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2657 2.2098 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 0.6172 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1393 0.3461 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0452 1.0262 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5406 2.1981 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0877 0.9562 1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2536 0.9683 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8990 -0.2706 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1097 1.9689 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5302 -2.9308 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 -2.7877 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3653 -4.4310 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7085 -1.0319 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8912 3.1376 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9791 0.6036 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2193 0.1131 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0377 1.0197 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1388 3.1047 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0978 1.2036 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2037 1.2261 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 14 1 0 0 0 0
8 15 2 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 11 2 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-pyridin-3-yl-4,5-dihydropyrrolo[1,2-a]quinoxaline
4.2 InChl
InChI=1S/C16H13N3/c1-2-7-14-13(6-1)18-16(12-5-3-9-17-11-12)15-8-4-10-19(14)15/h1-11,16,18H
4.3 InChlKey
BSOBGTYXYGHUTD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)NC(C3=CC=CN32)C4=CN=CC=C4
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
