3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
4.9742 0.8418 -0.1911 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5626 -3.4297 -0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1909 -1.2090 -0.1416 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2472 3.1270 -0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6628 1.3113 0.3507 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3090 -0.3129 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2869 1.0916 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 -0.8657 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1352 -0.6806 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4711 1.7999 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3446 -2.6045 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 2.0656 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7393 -2.3089 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6676 -0.0296 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7105 -3.1256 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 0.0465 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 3.3000 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9612 -0.8917 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 0.5620 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 -0.3762 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7272 0.3507 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4006 1.3380 2.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 1.9045 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7238 -2.7129 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6426 -0.4412 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8378 -4.2021 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9682 0.2016 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9381 3.8589 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6063 -1.4503 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6059 4.2786 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 -0.5392 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5808 1.6630 2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9264 2.2402 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0856 0.7240 2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 11 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 28 1 0 0 0 0
5 10 2 0 0 0 0
5 14 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 16 2 0 0 0 0
9 18 1 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
12 23 1 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-fluoro-3-methylphenyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-2-one
4.2 InChl
InChI=1S/C17H12FN3O/c1-10-8-12(3-4-14(10)18)21-15(22)5-2-11-9-20-17-13(16(11)21)6-7-19-17/h2-9H,1H3,(H,19,20)
4.3 InChlKey
WQNRDXHKVSKUPI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)N2C(=O)C=CC3=CN=C4C(=C32)C=CN4)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
