3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-2.6104 -3.3995 -0.7750 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9985 0.8300 -1.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 2.9798 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6975 1.9599 0.7256 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1557 0.0130 -0.3837 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 0.6970 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7920 -0.4382 1.7522 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2598 -0.0730 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0401 -0.8885 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4829 -2.6351 0.4786 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5391 -0.4349 0.3115 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8059 0.9454 -0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0465 -0.6516 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5172 1.7292 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1263 0.9655 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2069 -0.2428 2.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 2.2914 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1835 0.1095 -1.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0767 0.1873 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5340 1.5165 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 2.5689 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9828 1.8256 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3909 -0.5549 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9135 0.6764 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6183 -2.2057 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3697 0.8158 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4385 -4.5890 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3830 -3.9981 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0973 -1.2613 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6603 1.4961 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9168 -1.1131 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5693 -1.2952 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5600 2.2357 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 2.4585 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2469 0.2868 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8363 -0.9228 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3915 -0.4674 3.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5373 0.7865 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4325 3.1280 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9983 -0.9677 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0074 0.3629 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4854 0.3798 -3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9395 3.6053 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0652 -1.4014 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5728 -5.6283 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4927 -4.5207 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6688 2.0891 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 27 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 22 2 0 0 0 0
4 26 1 0 0 0 0
4 47 1 0 0 0 0
5 26 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 15 2 0 0 0 0
8 19 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
9 25 1 0 0 0 0
10 25 2 0 0 0 0
10 28 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 14 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
27 28 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
4.2 InChI
InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1
4.3 InChIKey
XZAFZXJXZHRNAQ-STQMWFEESA-N
4.4 Canonical SMILES
CNC1CN(CC1OC)C2=NC3=C(C=C2)C(=O)C(=CN3C4=NC=CS4)C(=O)O
4.5 Isomeric SMILES
CN[C@H]1CN(C[C@@H]1OC)C2=NC3=C(C=C2)C(=O)C(=CN3C4=NC=CS4)C(=O)O
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
