3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
1.3953 -2.6702 -0.1828 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 -2.6129 -0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5044 -2.0454 -0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0418 -1.7891 0.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5511 0.2668 -0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 1.2423 0.2437 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0901 -0.0623 0.1886 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.1700 0.5841 0.2186 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5850 -0.6610 0.0883 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5628 3.5699 -0.1206 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1258 2.6509 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6062 3.7351 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1560 3.3499 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4838 0.2461 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0825 1.2523 0.4535 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5756 1.3181 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1580 -1.0447 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8305 0.8879 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 -0.1926 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7512 -0.4004 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8718 -1.0904 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8876 2.2048 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2966 -0.3549 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3094 -1.4546 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4432 -1.7343 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8968 -2.0834 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7454 -0.5584 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8261 -2.5538 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 2.8822 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 4.6836 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1843 3.4700 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7773 2.8450 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4541 4.0382 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2723 1.4272 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0760 1.9283 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3639 1.7570 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1632 -1.5396 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1502 -1.7517 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5016 1.7319 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 2.0004 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9592 2.0513 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1635 -3.1260 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6927 3.7606 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5806 3.7560 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0072 -1.9633 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3800 -2.3608 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3435 -2.1011 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7704 -3.6341 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 24 2 0 0 0 0
3 9 1 0 0 0 0
3 28 1 0 0 0 0
4 27 1 0 0 0 0
4 45 1 0 0 0 0
5 27 2 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
8 14 2 0 0 0 0
8 20 1 0 0 0 0
9 19 2 0 0 0 0
10 22 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 23 2 0 0 0 0
18 39 1 0 0 0 0
20 25 2 0 0 0 0
21 24 1 0 0 0 0
21 26 2 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
25 26 1 0 0 0 0
26 42 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(4Z)-3-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
4.2 InChl
InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+
4.3 InChlKey
ZRCVYEYHRGVLOC-HYARGMPZSA-N
4.4 Canonical SMILES
CON=C1CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F
4.5 lsomeric SMILES
CO/N=C/1\CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F
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
