3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-1.3379 0.9323 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 3.9675 0.2345 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 -2.2381 -0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7446 -1.6627 -0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9856 -1.4686 1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8730 -0.5401 1.1287 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9266 0.0983 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2981 0.3591 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0194 1.1321 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 -0.6919 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4141 -1.2677 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7563 1.6627 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8072 -0.3501 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4805 2.4342 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 2.6977 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0526 -1.4306 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2574 -0.5407 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1015 0.6991 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6009 -1.5806 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5957 0.4118 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6764 -2.6236 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0878 -1.2984 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2908 -0.2173 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8214 1.8818 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2232 3.2420 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4446 -2.4301 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 1.4398 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7942 1.1027 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1670 1.3224 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9362 -0.0056 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6318 -2.1352 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7684 -3.2061 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4111 -3.2970 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 3.9692 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5884 -0.1550 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 15 1 0 0 0 0
2 34 1 0 0 0 0
3 11 2 0 0 0 0
4 17 2 0 0 0 0
5 19 2 0 0 0 0
6 20 1 0 0 0 0
6 35 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-hydroxy-2-(3-hydroxypropanoyl)-5-(2-oxopropyl)chromen-4-one
4.2 InChI
InChI=1S/C15H14O6/c1-8(17)4-9-5-10(18)6-14-15(9)12(20)7-13(21-14)11(19)2-3-16/h5-7,16,18H,2-4H2,1H3
4.3 InChIKey
TZZVSVNDUGJZEW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CC1=C2C(=CC(=C1)O)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)
