3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
0.4864 0.7979 0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1360 -1.1297 -1.7568 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2362 -2.7315 -1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5704 -1.8011 -0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7137 2.9192 0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 1.9988 -1.7109 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9604 -1.2330 1.6605 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7857 0.6417 -0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2273 -1.5418 -0.3907 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2637 -0.4128 0.5233 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6834 -1.8560 -0.0391 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4895 -0.5878 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8489 0.6463 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7416 -0.1308 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 -0.6239 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5961 1.8226 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6869 -0.8167 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1517 0.8134 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6356 0.5506 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 1.7736 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5106 1.0723 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0457 -0.5579 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4576 0.3866 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3883 -2.4432 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1217 -0.7008 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7228 -2.3655 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0926 2.7779 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5031 -1.8470 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 -1.5542 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 1.3508 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 -3.5345 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 0.5132 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5267 -1.6247 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6600 2.7002 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8708 2.0499 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4934 -1.8438 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2892 0.0759 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 28 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 15 1 0 0 0 0
4 33 1 0 0 0 0
5 20 1 0 0 0 0
5 34 1 0 0 0 0
6 21 1 0 0 0 0
6 35 1 0 0 0 0
7 22 1 0 0 0 0
7 36 1 0 0 0 0
8 23 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
17 22 1 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
4.2 InChI
InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H
4.3 InChIKey
ZEACOKJOQLAYTD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)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)
