3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
0.1097 1.0983 0.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3113 2.2803 0.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 2.7121 0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1069 -3.2052 -0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4954 -2.9521 -0.2006 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0995 -2.7145 -0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6297 0.7840 0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9387 -1.0950 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5534 -0.8602 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9974 0.2903 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3496 0.5116 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 -1.7426 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2390 0.9257 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1112 -1.8509 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4490 1.3678 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8476 -1.3835 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 0.1751 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3485 -1.2105 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7434 0.8498 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9420 -0.5231 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3471 3.0569 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1948 3.4856 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2617 -1.7978 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 1.5110 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9547 -0.9154 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1979 -3.5400 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2699 -3.2134 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3266 0.1094 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4445 2.8907 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2364 2.8148 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3905 4.1131 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0377 4.5312 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3511 3.1576 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1265 3.4113 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 26 1 0 0 0 0
5 12 2 0 0 0 0
6 16 1 0 0 0 0
6 27 1 0 0 0 0
7 17 1 0 0 0 0
7 28 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,3,8-trihydroxy-4,5-dimethoxyxanthen-9-one
4.2 InChI
InChI=1S/C15H12O7/c1-20-9-4-3-6(16)10-12(19)11-7(17)5-8(18)13(21-2)15(11)22-14(9)10/h3-5,16-18H,1-2H3
4.3 InChIKey
MXKGQHAVANZONW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C(=C(C=C3O)O)OC
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)
