3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-2.6378 -0.6615 1.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5320 0.8423 -1.9191 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7573 0.2111 2.7631 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8746 3.6354 0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5150 -2.4109 0.5462 O 0 5 0 0 0 0 0 0 0 0 0 0
4.7592 -2.8859 -1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6706 -2.2680 -0.3708 N 0 3 0 0 0 0 0 0 0 0 0 0
0.2741 1.3183 0.4368 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0367 0.5790 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2534 2.4731 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4410 0.3660 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8174 0.3809 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0726 -0.3665 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4433 0.0427 1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5600 -0.3316 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3919 0.1905 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2033 3.6124 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4464 -0.8681 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6299 -1.2045 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4619 -0.6824 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 -0.6071 -1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5809 -1.3798 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 4.7575 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6253 -1.5909 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1102 -1.3303 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4597 -1.8218 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 1.7907 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7382 2.9445 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 2.1462 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8423 -0.2133 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3128 0.7270 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6916 -1.7300 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1836 -0.7939 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 -0.2614 -2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5354 4.3859 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9873 5.4935 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2666 5.2363 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8935 -1.9717 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7590 -1.5126 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3461 1.1893 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3803 -2.3834 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 40 1 0 0 0 0
3 14 2 0 0 0 0
4 17 2 0 0 0 0
5 7 1 0 0 0 0
6 7 2 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
13 18 1 0 0 0 0
13 21 2 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 23 1 0 0 0 0
18 24 2 0 0 0 0
19 22 2 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 25 1 0 0 0 0
21 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 26 1 0 0 0 0
24 38 1 0 0 0 0
25 26 2 0 0 0 0
25 39 1 0 0 0 0
26 41 1 0 0 0 0
M CHG 2 5 -1 7 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
4.2 InChI
InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3
4.3 InChIKey
VABCILAOYCMVPS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=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)
