3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
1.8938 2.8582 -0.5254 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9791 -1.7323 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1256 2.6589 -0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4330 1.7946 0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9709 -0.2581 -0.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8756 -1.1985 0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 0.2689 -0.2445 N 0 0 1 0 0 0 0 0 0 0 0 0
5.6078 -0.1101 -0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 -2.6355 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 -3.3684 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1781 -3.6797 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8915 -0.1860 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2125 -0.8522 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4841 -0.4662 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2961 1.1583 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6906 0.8716 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4203 0.5550 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9912 0.0609 0.8519 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3892 -0.0361 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6942 -0.8096 -1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7017 0.3871 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7418 1.5028 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0007 1.8742 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3571 2.1805 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9829 0.7567 1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1526 0.5729 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 -2.1679 1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 -2.9067 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0385 -4.1446 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4281 -2.8986 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8224 -3.3696 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4569 -4.6220 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8739 -1.6981 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9126 1.9081 0.4605 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2040 0.8963 1.7285 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7665 -0.9283 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 0.8991 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7044 -0.6406 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1771 -0.9321 -2.3451 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4874 -1.8162 -0.9850 H 1 0 0 0 0 0 0 0 0 0 0 0
6.4685 -0.6490 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6641 3.2162 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5503 0.8846 2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9000 0.1671 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2607 1.7479 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 -3.2597 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5345 -1.8377 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2632 -1.7805 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3988 1.9573 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 27 1 0 0 0 0
3 22 2 0 0 0 0
4 26 1 0 0 0 0
4 49 1 0 0 0 0
5 26 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 21 2 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
15 22 1 0 0 0 0
15 24 2 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 23 2 0 0 0 0
18 25 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
23 24 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 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
M ISO 4 34 2 35 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(2,2,5,5-tetradeuterio-3-methylpiperazin-1-yl)quinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/i5D2,8D2
4.3 InChlKey
XUBOMFCQGDBHNK-CNVQUGECSA-N
4.4 Canonical SMILES
CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
4.5 lsomeric SMILES
[2H]C1(CN(C(C(N1)C)([2H])[2H])C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F)[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
