3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-1.5280 2.8426 0.1355 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7480 -1.8085 -0.2487 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7923 1.1477 0.4911 O 0 5 0 0 0 0 0 0 0 0 0 0
3.5072 2.4393 0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8116 1.3328 0.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2072 -0.5592 -0.5748 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3778 -0.0753 0.0316 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.5080 0.2720 -0.0546 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0902 -1.3725 -0.1478 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4631 -0.7379 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6301 0.0755 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1701 0.0445 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3376 0.8669 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 0.5101 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2196 -0.5451 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1634 -0.3115 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5258 -2.7245 -0.1121 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5935 -0.9338 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 -2.7277 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6140 1.0195 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6640 1.8206 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7060 2.0809 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 -1.0999 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 -3.2041 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0752 1.2950 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 0.1215 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4473 0.2314 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2586 -1.7447 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0267 -0.8105 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3113 0.5770 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4247 -0.9404 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3738 1.0104 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 -0.5246 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8009 0.8662 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5668 1.9090 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1934 -3.4147 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2667 -1.9100 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1075 -1.0221 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2295 -0.4274 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2974 -2.4800 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2747 -3.7241 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0450 3.1104 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0506 -1.9990 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7646 -2.5465 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9795 -4.2132 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3856 -3.2343 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7860 1.4408 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 7 1 0 0 0 0
4 25 2 0 0 0 0
5 27 1 0 0 0 0
5 47 1 0 0 0 0
6 27 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 21 2 0 0 0 0
15 16 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
23 26 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
M CHG 2 3 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-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/C18H20FN3O5/c1-10-9-27-17-14-11(16(23)12(18(24)25)8-21(10)14)7-13(19)15(17)20-3-5-22(2,26)6-4-20/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1
4.3 InChlKey
MVLAUMUQGRQERL-JTQLQIEISA-N
4.4 Canonical SMILES
CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CC[N+](CC4)(C)[O-])F)C(=O)O
4.5 lsomeric SMILES
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CC[N+](CC4)(C)[O-])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
