3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-2.1089 2.6859 -0.1042 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9009 2.3010 -0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2292 1.3132 0.5904 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6410 -0.7035 -0.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0802 0.0962 0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8477 -0.5886 -0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 -1.5340 0.1755 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8859 0.5243 -1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5876 -1.0684 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3583 0.6436 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0712 -0.8931 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7049 0.3542 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5904 -0.4897 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7987 -0.7087 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0308 0.8505 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2452 1.6631 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1227 1.9158 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0694 -2.9125 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4868 1.1515 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8904 -1.2264 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4178 -0.0005 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8922 -3.5066 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8748 0.1327 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7712 -0.2105 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5590 1.4898 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0460 -1.1991 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4515 -1.9771 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4995 1.4874 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9528 0.8555 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4533 -1.8163 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2045 -0.0961 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8280 -0.4709 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 -1.7190 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4629 2.9448 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 -3.5141 0.8044 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1701 -3.0256 0.8903 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5208 -2.1084 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 -2.9669 -1.6847 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8278 -3.4763 -1.6765 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5774 -4.5523 -1.0330 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2021 1.4391 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 19 2 0 0 0 0
3 23 1 0 0 0 0
3 41 1 0 0 0 0
4 23 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
M ISO 5 35 2 36 2 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
6-fluoro-4-oxo-1-(1,1,2,2,2-pentadeuterioethyl)-7-piperazin-1-ylquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)/i1D3,2D2
4.3 InChlKey
OGJPXUAPXNRGGI-ZBJDZAJPSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])N1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)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
