3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
4.1570 -1.2136 -2.0304 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7182 -3.0782 -0.1366 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9705 1.8686 2.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3934 -0.7188 1.8956 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7878 -1.6168 1.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7393 2.8352 -1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1544 -0.2938 -1.0431 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4020 1.2496 -1.1425 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8843 -0.7063 0.3784 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1885 0.8100 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9726 1.6727 -0.1739 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6702 -1.3497 -1.0246 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9372 -1.4348 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8371 1.5873 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3811 3.1440 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2396 -2.8205 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 1.1039 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0107 -0.0054 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2011 1.8170 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3031 -0.4963 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9407 0.1304 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5685 -1.2631 2.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9854 -1.2213 -2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 -0.7991 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5473 1.1722 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0162 0.9863 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6105 1.3539 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9042 -0.7850 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9286 -1.3912 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6741 -2.4848 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0157 -0.9723 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7970 3.5118 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1411 3.2777 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5296 3.7838 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0668 -3.1701 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9972 -3.4710 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9324 1.6881 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9067 -1.5275 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9036 -2.1858 2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4587 -0.6981 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9916 -0.6902 2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4467 -0.7705 -2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4650 -2.1235 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9772 -1.5177 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
4 18 1 0 0 0 0
4 38 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 19 2 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 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 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1H-pyridin-2-one
4.2 InChI
InChI=1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1
4.3 InChIKey
OVULNOOPECCZRG-CIUDSAMLSA-N
4.4 Canonical SMILES
CC(CC(C)C(=O)C1=C(C(=C(NC1=O)OC)OC)O)C(CCl)Cl
4.5 Isomeric SMILES
C[C@@H](C[C@H](C)C(=O)C1=C(C(=C(NC1=O)OC)OC)O)[C@H](CCl)Cl
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)
