3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
1.8752 -1.6840 1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3008 -1.5486 -1.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 1.4238 -1.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8267 -0.5191 -0.7970 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0439 2.1461 -1.5341 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1961 1.5719 0.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4127 -0.5620 0.4251 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0010 -0.5347 0.1581 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6061 -1.0659 1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3962 0.0156 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9513 0.4879 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 0.2493 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7692 -0.8353 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4841 -0.5184 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5869 1.0689 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3578 1.0735 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7626 0.0010 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1232 -1.1155 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8654 1.5884 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9533 1.0544 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7099 0.8002 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0920 -0.2944 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0251 -1.2042 -2.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5213 -1.5987 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0091 -1.3613 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7343 -0.2880 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0458 -1.8328 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7525 1.5055 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4253 -1.9665 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 2.4105 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4643 1.4411 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0850 2.2869 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7976 -2.1234 -3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1638 -0.5331 -2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9016 -0.7347 -3.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1349 2.2919 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9422 0.1049 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3395 -1.9027 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9434 -1.2849 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8537 -2.4539 -0.0314 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 14 1 0 0 0 0
2 23 1 0 0 0 0
3 11 2 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 16 1 0 0 0 0
5 32 1 0 0 0 0
6 20 1 0 0 0 0
6 36 1 0 0 0 0
7 22 1 0 0 0 0
7 37 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 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 18 2 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
18 22 1 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
21 22 2 0 0 0 0
21 31 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5,7-dihydroxy-3-(4-hydroxy-2,3-dimethoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChI
InChI=1S/C17H16O7/c1-22-16-9(3-4-11(19)17(16)23-2)10-7-24-13-6-8(18)5-12(20)14(13)15(10)21/h3-6,10,18-20H,7H2,1-2H3
4.3 InChIKey
KPBUWUOWFRHOIU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1OC)O)C2COC3=CC(=CC(=C3C2=O)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)
