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
4.8065 3.0798 -0.3686 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5179 -3.4126 0.2792 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1205 0.7651 1.0251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4024 -2.0465 0.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4869 1.4491 -0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4334 -0.5762 -0.8244 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4701 1.4969 0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 2.6815 1.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9293 -1.0541 0.1269 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7714 -0.9075 0.3722 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3056 1.3595 -0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5968 -1.6211 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6747 -0.0104 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0321 -2.0287 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1083 -0.4692 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4698 -1.0450 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 0.1859 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0242 2.7457 -0.2039 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6036 1.3762 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1563 -1.2920 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1517 0.1695 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2530 -1.0371 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 -2.2479 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4256 0.3182 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5694 -2.2498 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7516 -1.0115 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4373 3.3290 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0505 -0.1095 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8229 0.2772 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8680 0.5061 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0755 -0.3259 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0184 1.7054 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0751 -2.5015 1.6956 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6005 -0.8722 2.1084 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1995 0.2201 -1.5451 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6949 0.9090 0.0159 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0191 -2.8891 0.2826 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5193 -2.3537 1.8927 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0925 -1.2800 -1.6032 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6451 0.3731 -1.3141 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4421 2.9940 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2224 -1.9621 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5521 -1.8657 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6150 1.1120 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0993 -3.1959 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9907 3.0286 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3974 3.0129 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4346 4.4239 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1359 -0.5741 -2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4984 -1.2412 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8054 0.3797 -3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8433 -1.2869 -1.1525 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
M ISO 8 33 2 34 2 35 2 36 2 37 2 38 2 39 2 40 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-octadeuterio-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)/i3D2,4D2,5D2,6D2
4.3 InChlKey
PWNMXPDKBYZCOO-SQUIKQQTSA-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
[2H]C1(C(N(C(C(N1CC2=C(OC(=O)O2)C)([2H])[2H])([2H])[2H])C3=C(C=C4C(=C3)N5C(SC5=C(C4=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
