3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
2.5459 0.6688 0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2057 -3.5654 -0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8561 -3.3896 -0.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0111 0.6324 -1.4749 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5347 0.5825 0.7508 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6011 2.1653 0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1040 0.4443 0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 0.5063 0.1413 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0380 -0.1337 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1832 0.5679 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9664 -1.5435 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2863 2.0562 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4102 -0.1040 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4470 -1.4924 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2610 -2.2217 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3122 1.9479 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4565 -0.2610 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2545 2.7876 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2149 -2.3410 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4907 -1.5973 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7532 -2.1723 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3782 2.2155 1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 4.2955 -0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7643 0.0247 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9443 -1.2998 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7828 0.3605 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9615 0.8664 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 2.5142 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2726 2.3012 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2895 -3.3061 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7785 2.6312 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3026 2.3014 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1402 2.4868 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 2.5147 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4033 -2.1672 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3315 1.8665 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 1.7090 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3162 3.2908 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5405 4.6723 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2313 4.5831 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 4.7920 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9155 -1.7796 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8874 1.0499 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3787 2.7630 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 24 1 0 0 0 0
2 19 2 0 0 0 0
3 21 2 0 0 0 0
4 26 1 0 0 0 0
4 43 1 0 0 0 0
5 26 2 0 0 0 0
6 27 1 0 0 0 0
6 44 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
11 19 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
15 30 1 0 0 0 0
16 22 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 26 1 0 0 0 0
18 23 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
20 35 1 0 0 0 0
21 25 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid
4.2 InChI
InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)
4.3 InChIKey
RQTOOFIXOKYGAN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O
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)
