3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 1 0 0 0 0 0999 V2000
0.9500 4.3279 -0.7343 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5819 -0.1189 -2.4030 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1761 -1.3823 -2.1214 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 -2.2331 -1.9159 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3680 -2.0118 0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9343 -3.2864 1.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4005 -1.0711 1.1545 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9154 -0.0671 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3272 1.3530 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8607 0.6276 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0669 -0.7998 -0.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8308 0.3893 0.0469 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.5692 -0.3236 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0435 0.2033 0.7082 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.0743 -1.1435 -1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 -0.5372 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5053 1.6809 -0.4014 C 1 0 0 0 0 0 0 0 0 0 0 0
2.9173 1.2732 0.9280 C 1 0 0 0 0 0 0 0 0 0 0 0
1.5928 -2.1835 1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 2.7536 -0.1797 C 1 0 0 0 0 0 0 0 0 0 0 0
2.5770 2.5494 0.4850 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.3450 -0.8237 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6129 2.1496 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0091 1.5372 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9008 0.3245 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 0.9384 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4316 1.8529 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3036 -1.1791 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8624 1.1229 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2627 3.3737 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
3 15 1 0 0 0 0
4 15 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 19 2 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 16 3 0 0 0 0
14 18 1 0 0 0 0
17 20 2 0 0 0 0
17 27 1 0 0 0 0
18 21 2 0 0 0 0
18 29 1 0 0 0 0
20 21 1 0 0 0 0
21 30 1 0 0 0 0
M ISO 6 12 13 14 13 17 13 18 13 20 13 21 13
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
4.2 InChl
InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/i3+1,4+1,7+1,9+1,10+1,11+1
4.3 InChlKey
XPOQHMRABVBWPR-OMTIFVAJSA-N
4.4 Canonical SMILES
C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
4.5 lsomeric SMILES
C1CC1C#CC2([13C]3=[13C]([13CH]=[13CH][13C](=[13CH]3)Cl)NC(=O)O2)C(F)(F)F
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
