3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-2.2159 2.7832 0.3656 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8096 2.5249 0.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1623 1.4613 0.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5987 -0.2875 -0.7280 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5286 -1.3102 -0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1272 0.1890 0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8812 -0.5163 -0.2484 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1465 -2.7258 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2395 -3.4292 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6891 -3.8086 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 -0.2879 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8699 -0.9808 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 1.0489 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8287 -0.5510 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7583 0.4797 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9581 0.8317 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5991 -1.1164 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3693 0.2500 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4270 0.8300 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0814 -1.0494 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4167 1.3753 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0339 2.0807 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3281 1.7914 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8235 0.4170 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 -2.9675 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4862 -4.1250 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0765 -2.9300 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3210 -3.5377 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9375 -4.7579 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5215 -1.8381 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1877 -1.5542 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8393 0.2876 -1.9620 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6577 1.8676 -1.2053 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0411 -1.4312 1.3767 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4511 -1.8739 -0.2944 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0386 1.2124 -1.4184 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5767 1.5055 0.2577 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2212 -0.4311 1.7488 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4370 -2.0557 1.0998 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3492 3.1106 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8601 -0.4786 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1324 1.6056 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 21 2 0 0 0 0
3 24 1 0 0 0 0
3 42 1 0 0 0 0
4 24 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 10 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 13 1 0 0 0 0
11 14 2 0 0 0 0
12 18 2 0 0 0 0
12 30 1 0 0 0 0
13 21 1 0 0 0 0
13 22 2 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 23 2 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
M ISO 8 32 2 33 2 34 2 35 2 36 2 37 2 38 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
1-cyclopropyl-6-fluoro-7-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)/i3D2,4D2,5D2,6D2
4.3 InChlKey
MYSWGUAQZAJSOK-SQUIKQQTSA-N
4.4 Canonical SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)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
