3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
4.7106 3.0769 -0.1651 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4375 -3.4431 0.1297 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6682 1.0849 0.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3161 -2.0712 -0.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2084 1.4794 -0.9391 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3360 -0.5209 -1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3899 1.4580 0.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5469 3.1809 0.4504 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0012 -1.0773 0.2474 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8231 -0.9472 0.6705 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2247 1.3354 -0.0583 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7801 0.0234 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6024 -1.7401 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2303 -0.4081 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0578 -2.1154 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.0685 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4681 0.1607 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 2.7172 -0.0316 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5192 1.3632 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2238 -1.3056 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0768 0.1486 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 -1.0640 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0956 -2.2754 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3408 0.3061 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 -2.2790 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 -1.0333 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 3.1571 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9324 -0.0631 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8031 0.1599 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7810 0.5044 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3873 -0.7475 -1.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4798 2.0037 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 0.8899 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3598 0.3314 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0650 -2.6507 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5546 -1.0608 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7494 0.4799 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2607 -1.1594 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0881 -2.9157 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4970 -2.5161 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3425 3.0434 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3255 -2.0978 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6698 -1.6676 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5425 1.0922 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0131 -3.2279 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 2.7564 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3993 4.2503 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3472 2.8472 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0276 -1.7747 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1304 -0.4034 -2.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4781 -0.7641 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3073 -0.4191 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 23 1 0 0 0 0
3 28 1 0 0 0 0
3 32 1 0 0 0 0
4 26 2 0 0 0 0
5 29 1 0 0 0 0
5 32 1 0 0 0 0
6 30 1 0 0 0 0
6 52 1 0 0 0 0
7 30 2 0 0 0 0
8 32 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 21 1 0 0 0 0
16 23 2 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 27 1 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
20 28 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 30 1 0 0 0 0
25 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
29 31 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28)
4.3 InChlKey
PWNMXPDKBYZCOO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1N2C3=CC(=C(C=C3C(=O)C(=C2S1)C(=O)O)F)N4CCN(CC4)CC5=C(OC(=O)O5)C
4.5 lsomeric SMILES
-
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
