3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
-0.3858 -0.1366 1.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3858 -0.1366 -1.7869 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4682 2.1581 1.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3027 1.7762 -1.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 2.1581 -1.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3027 1.7762 1.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1302 -2.3903 -0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1301 -2.3903 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6532 -0.0198 0.3898 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6531 -0.0198 -0.3899 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5991 1.1911 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5990 1.1911 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5096 -1.2382 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5096 -1.2382 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9687 0.5550 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9687 0.5550 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9057 -0.8336 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9058 -0.8336 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2053 1.1832 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2053 1.1832 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0261 -1.6372 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0260 -1.6372 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3573 0.3962 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3574 0.3961 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2677 -1.0040 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2676 -1.0040 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2134 0.0162 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2107 0.0295 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2837 2.2649 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2859 2.2649 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5461 2.1601 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1320 2.0248 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3488 2.4778 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1319 2.0258 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9526 -2.7177 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9526 -2.7177 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3331 0.8730 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3331 0.8731 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1745 -1.5969 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1745 -1.5969 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 27 1 0 0 0 0
2 10 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 11 1 0 0 0 0
4 32 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 29 1 0 0 0 0
20 24 1 0 0 0 0
20 30 1 0 0 0 0
21 25 1 0 0 0 0
21 35 1 0 0 0 0
22 26 1 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 26 2 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,3,3-trihydroxy-2-(1,1,2-trihydroxy-3-oxoinden-2-yl)inden-1-one
4.2 InChI
InChI=1S/C18H14O8/c19-13-9-5-1-3-7-11(9)17(23,24)15(13,21)16(22)14(20)10-6-2-4-8-12(10)18(16,25)26/h1-8,21-26H
4.3 InChIKey
QHVADKNWNMILPQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)C(C2(O)O)(C3(C(=O)C4=CC=CC=C4C3(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)
