3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-2.0235 -2.8404 -0.1978 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2408 1.8042 0.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0115 -2.4443 -0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 -1.3326 -0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7108 0.5422 0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 -0.2715 0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5976 1.3661 0.1653 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8410 -0.0024 -0.0977 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0349 2.7190 0.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6699 0.3069 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7131 0.5417 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6227 -0.5110 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6646 -0.0245 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 -0.8726 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3171 2.7143 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 -1.0234 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9909 0.7045 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1614 -0.1142 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 -1.8207 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9503 1.0923 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9215 3.2183 -1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2108 -2.0825 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5805 -1.3004 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4946 -0.1288 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9535 -0.2402 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6998 3.4012 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8342 -0.9807 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0277 0.5880 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3232 -0.8454 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0410 -1.9238 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2051 2.4521 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7687 3.7118 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5165 0.7814 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8074 1.7286 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9838 0.8855 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8130 -0.6428 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5585 1.9902 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7114 0.5144 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2863 2.5697 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4996 4.2285 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9073 3.2539 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 -3.1114 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2954 -1.4414 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 23 2 0 0 0 0
4 25 1 0 0 0 0
4 43 1 0 0 0 0
5 25 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 38 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
12 19 2 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-fluoro-2-methyl-10-oxo-6-piperazin-1-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
4.2 InChl
InChI=1S/C17H18FN3O4/c1-9-8-25-16-13-10(15(22)11(17(23)24)7-21(9)13)6-12(18)14(16)20-4-2-19-3-5-20/h6-7,9,19H,2-5,8H2,1H3,(H,23,24)/t9-/m0/s1
4.3 InChlKey
WKRSSAPQZDHYRV-VIFPVBQESA-N
4.4 Canonical SMILES
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCNCC4)F)C(=O)O
4.5 lsomeric SMILES
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCNCC4)F)C(=O)O
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
