3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
3.3438 -2.5162 0.4894 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4425 2.6492 -0.4062 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6317 2.5438 -0.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9925 1.6974 0.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5126 -0.3761 -0.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4550 -1.2438 0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2526 0.0287 -0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9749 -0.7651 0.3207 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 -2.6443 0.3930 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4257 -0.3042 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7182 -0.9351 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0841 0.6615 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6891 -1.3004 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8950 0.3650 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 1.0443 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9298 -0.6324 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5605 0.6017 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1799 -1.2901 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2495 0.2845 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2616 1.3909 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5137 1.6934 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0662 -3.4574 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1635 2.0395 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6957 0.4652 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0569 -2.9524 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9274 0.1386 1.9769 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8167 1.7102 1.1907 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4981 -2.0380 0.3394 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1394 -1.6117 -1.3477 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2129 -1.6654 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7510 1.2566 -0.2258 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1679 0.9775 1.4643 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3589 -0.6928 -1.6910 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5058 -2.3120 -1.0103 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9601 -0.7658 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1125 3.0786 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4997 -3.1070 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0232 -3.4163 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3356 -4.5124 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2551 2.2663 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 21 1 0 0 0 0
3 20 2 0 0 0 0
4 24 1 0 0 0 0
4 40 1 0 0 0 0
5 24 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 22 1 0 0 0 0
9 25 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 19 2 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 21 2 0 0 0 0
15 20 1 0 0 0 0
15 23 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
21 23 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 36 1 0 0 0 0
M ISO 8 26 2 27 2 28 2 29 2 31 2 32 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
6-fluoro-1-methyl-7-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C16H16FN3O3S/c1-8-20-11-7-12(19-4-2-18-3-5-19)10(17)6-9(11)14(21)13(16(22)23)15(20)24-8/h6-8,18H,2-5H2,1H3,(H,22,23)/i2D2,3D2,4D2,5D2
4.3 InChlKey
SUXQDLLXIBLQHW-UDCOFZOWSA-N
4.4 Canonical SMILES
CC1N2C3=CC(=C(C=C3C(=O)C(=C2S1)C(=O)O)F)N4CCNCC4
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])C2=C(C=C3C(=C2)N4C(SC4=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
