3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
0.5647 -0.6452 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4898 2.0122 -0.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9544 -2.8399 0.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1211 3.0342 -0.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7120 -2.6537 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2778 0.5586 0.3052 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8728 1.7020 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4300 0.7469 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 -0.4830 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6098 1.9378 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 0.2762 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8235 0.8385 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5614 -1.6312 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 -1.5426 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 -0.3099 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2370 -0.6479 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6549 0.9401 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6045 -0.9082 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0224 0.6797 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4972 -0.2444 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7539 2.7955 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7057 -3.6157 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0422 0.8070 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0831 1.4678 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4018 2.6225 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6671 -0.2398 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 -1.1691 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2973 1.6636 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9748 -1.6255 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7176 1.1971 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5620 -0.4464 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6515 -2.4024 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1175 3.7751 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8498 2.9367 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5297 2.3158 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2213 -4.5477 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0373 -3.0815 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6441 -3.8592 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 10 2 0 0 0 0
5 14 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 10 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 10 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 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 20 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-hydroxy-5,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChI
InChI=1S/C17H16O5/c1-20-14-9-12(19)16(21-2)17-15(14)11(18)8-13(22-17)10-6-4-3-5-7-10/h3-7,9,13,19H,8H2,1-2H3
4.3 InChIKey
JPDGNPJTSCOMQE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=O)CC(OC2=C(C(=C1)O)OC)C3=CC=CC=C3
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)
