3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-0.1832 -2.7323 -0.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1884 2.1199 0.6091 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0983 -1.9931 0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9197 -0.5467 0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7640 1.3259 0.0416 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0182 -0.6048 -0.7186 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4985 0.8010 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9704 0.6021 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3583 -0.7265 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1788 -1.5196 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1703 -1.0069 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9168 1.5700 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6645 -1.1482 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 1.1751 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 -0.1747 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4191 -0.1942 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2270 -0.1074 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7823 0.4782 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3784 0.6587 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9537 1.2180 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8438 2.7389 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2190 -1.9335 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3032 -0.6528 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 1.5032 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 1.1990 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 2.6123 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8739 -2.2045 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 -0.6142 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1999 0.4373 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0420 0.7596 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2832 1.7586 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5683 3.4586 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3785 1.9944 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1211 3.2739 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0137 -2.2900 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7138 -2.5353 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2952 -2.0494 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 11 2 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 19 2 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5,6-dimethoxy-2-(pyridine-4-carbonyl)-2,3-dihydroinden-1-one
4.2 InChI
InChI=1S/C17H15NO4/c1-21-14-8-11-7-13(16(19)10-3-5-18-6-4-10)17(20)12(11)9-15(14)22-2/h3-6,8-9,13H,7H2,1-2H3
4.3 InChIKey
TYTXFAJJDHEROA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CC(C2=O)C(=O)C3=CC=NC=C3)OC
4.5 Isomeric SMILES
-
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)
