3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-1.7200 -2.8954 0.2151 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9650 1.7726 -0.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3259 -2.4118 0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5924 -1.3275 -0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9661 0.6888 0.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7344 -0.3344 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5807 -0.1215 -0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8296 1.3664 -0.0905 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3259 2.6838 -0.0730 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.5466 -0.7453 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4229 -0.3346 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8742 0.0165 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7536 0.4148 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3531 -0.5576 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 0.5034 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9246 0.2784 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 -1.0393 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8690 -1.8628 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8710 0.5652 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0081 2.6930 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 -2.1094 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1878 1.1293 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8679 -1.2788 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7549 -0.0841 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2408 3.1578 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2157 -0.1673 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7404 -1.8242 1.1184 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0111 -0.5424 2.0988 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5930 -1.3696 -1.6060 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8041 0.1509 -2.0479 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4886 -0.3865 1.9970 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6858 1.0748 1.4091 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2779 0.3095 -2.1419 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5609 1.4856 -1.0333 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.4139 0.4313 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7630 1.6399 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5020 0.1403 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4296 3.6964 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1205 2.4916 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8573 -3.1347 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7809 2.0365 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2341 3.1832 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 2.5379 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8604 4.1851 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5682 -1.4202 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 23 2 0 0 0 0
4 26 1 0 0 0 0
4 45 1 0 0 0 0
5 26 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
9 20 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
24 26 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
M ISO 8 27 2 28 2 29 2 30 2 31 2 32 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
7-fluoro-2-methyl-6-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
4.2 InChl
InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)/i3D2,4D2,5D2,6D2
4.3 InChlKey
BPFYOAJNDMUVBL-SQUIKQQTSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1C)([2H])[2H])([2H])[2H])C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F)([2H])[2H])[2H]
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
