3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-2.0240 -2.4010 -0.1904 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5693 -3.0879 -0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5284 2.8466 0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0237 3.2971 0.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4904 1.9901 -0.4603 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8525 0.2349 -0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 -1.0750 -0.1217 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5779 1.0358 0.2745 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3098 1.5088 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 -0.2959 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9434 -2.5018 -0.0725 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2399 -0.7557 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4928 -0.0936 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8068 1.4506 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1432 -0.2966 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 -1.7538 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8249 0.5877 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8776 -3.2929 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1009 -1.4287 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5341 0.9184 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5497 -0.0631 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0737 -2.9612 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8485 1.6654 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2765 1.2468 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0097 1.0361 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3948 2.1889 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7765 1.7358 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1166 2.3229 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4938 0.3249 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3727 -1.3183 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9062 -2.6723 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1274 2.4473 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9789 0.7613 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3257 -1.0424 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7155 -0.6057 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0908 -4.3661 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8662 -3.0236 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8257 1.9622 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5684 -0.4376 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1517 -2.7993 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8722 -2.4111 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 -4.0275 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5871 0.7616 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2669 0.3397 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3411 2.0389 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7496 3.9546 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 23 2 0 0 0 0
4 26 1 0 0 0 0
4 46 1 0 0 0 0
5 26 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
24 26 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
4.2 InChl
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14(19)13(21-5-3-20(2)4-6-21)7-11-15(17)22(10)8-12(16(11)23)18(24)25/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1
4.3 InChlKey
FHAKLRRIGREDDW-JTQLQIEISA-N
4.4 Canonical SMILES
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2F)N4CCN(CC4)C)C(=O)O
4.5 lsomeric SMILES
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2F)N4CCN(CC4)C)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
