3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-1.3565 -0.7810 0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4502 -3.6139 -0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 2.5422 0.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 1.6821 0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8319 1.8089 -1.6541 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9625 0.3990 -1.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8565 0.1871 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2403 0.0051 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0096 -0.9026 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2123 1.1192 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7716 -1.2758 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2674 1.5274 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5439 -2.1817 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9258 -2.3666 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8978 0.4781 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2059 1.6056 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3562 0.5851 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4359 1.9862 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1283 -0.7075 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6362 -0.5057 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4505 3.0922 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5294 -4.6836 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1955 0.7063 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 1.7363 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8461 -1.4413 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1627 -2.9897 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6540 2.5854 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 -1.1213 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8854 -1.4125 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1547 -1.4525 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0031 -0.0805 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4309 2.6646 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5132 3.6518 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1446 3.7734 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1182 -5.6014 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9721 -4.5589 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8690 -4.8207 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6535 0.0060 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 12 2 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 20 1 0 0 0 0
6 38 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 13 2 0 0 0 0
10 18 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 14 2 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 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
2-(3-hydroxypropanoyl)-7-methoxy-5-(2-oxopropyl)chromen-4-one
4.2 InChI
InChI=1S/C16H16O6/c1-9(18)5-10-6-11(21-2)7-15-16(10)13(20)8-14(22-15)12(19)3-4-17/h6-8,17H,3-5H2,1-2H3
4.3 InChIKey
UPAXPVBWMZTOBI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CC1=C2C(=CC(=C1)OC)OC(=CC2=O)C(=O)CCO
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)
