3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
7.0902 -0.5910 0.0015 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5564 -1.6874 1.0846 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5582 -1.6874 -1.0842 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1056 0.9864 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1265 -1.2178 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7327 0.2061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8955 -2.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3898 1.1059 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5656 0.1467 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1413 -0.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 -0.6852 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1657 -1.2105 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4596 1.1279 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4859 -0.7684 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5305 -2.0437 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8026 0.5922 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7886 1.5418 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 -2.9168 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6498 -0.0873 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7965 1.2584 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9034 0.3420 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 2.5495 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5048 1.5903 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6804 2.7100 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7571 -0.8820 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3588 2.3906 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7085 1.9109 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2947 -1.4978 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5541 -2.4983 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9489 1.1956 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9601 2.6126 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4420 -3.9906 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8564 1.9717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6514 3.4201 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5821 1.7147 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1134 3.7058 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9784 2.8684 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9788 2.8678 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4457 2.5230 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 26 1 0 0 0 0
5 19 2 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 30 1 0 0 0 0
7 12 2 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 33 1 0 0 0 0
9 20 1 0 0 0 0
9 21 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
23 24 2 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(7-methoxyquinolin-4-yl)-3-[6-(trifluoromethyl)pyridin-2-yl]urea
4.2 InChl
InChI=1S/C17H13F3N4O2/c1-26-10-5-6-11-12(7-8-21-13(11)9-10)22-16(25)24-15-4-2-3-14(23-15)17(18,19)20/h2-9H,1H3,(H2,21,22,23,24,25)
4.3 InChlKey
VQPBIJGXSXEOCU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=NC=CC(=C2C=C1)NC(=O)NC3=CC=CC(=N3)C(F)(F)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
