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
-1.6954 -2.8989 -0.2014 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0001 1.7595 0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3312 -2.4088 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6199 -1.2542 -0.6385 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9734 0.6276 0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7213 -0.3486 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8461 1.3746 0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5669 -0.1342 -0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5512 -0.9730 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3853 -0.1080 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2583 2.7168 0.1438 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3384 -0.5623 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 0.2982 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 0.5071 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8858 -0.2358 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 0.6021 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0942 2.6867 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4128 -1.0234 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8501 -1.8632 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2037 1.1260 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5242 -2.0994 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1371 3.2138 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8787 -1.2731 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8641 0.5237 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7708 -0.0847 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2315 -0.1688 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7356 -2.0249 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0354 -0.9472 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7566 0.5161 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5398 -1.0645 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9097 3.4113 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5117 -0.7883 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7114 0.7619 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5444 1.6263 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2296 0.6763 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0215 2.4267 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5644 3.6756 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7950 2.0351 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8817 -3.1218 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6965 4.2158 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1226 3.2678 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5148 2.5534 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7696 1.5447 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5060 -0.0455 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3880 0.5669 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5963 -1.3448 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 17 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 12 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
20 25 2 0 0 0 0
20 38 1 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 25 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-fluoro-2-methyl-6-(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/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1
4.3 InChlKey
GSDSWSVVBLHKDQ-JTQLQIEISA-N
4.4 Canonical SMILES
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O
4.5 lsomeric SMILES
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)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
