3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-0.2298 0.4740 -0.4391 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4152 -0.5092 -0.6621 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 -3.9879 0.5413 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1275 -3.3679 0.6455 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1608 2.3349 -0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8159 1.7007 -0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7652 -0.4620 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 -0.0267 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5381 -1.7884 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3306 1.3924 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8945 -1.2072 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5260 0.0854 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8434 -2.2244 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1365 -0.9169 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6039 -2.6837 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 -2.2427 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5076 1.0667 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5695 2.2939 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2367 -1.5271 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8492 0.7520 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2127 -0.5425 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 3.3648 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1457 4.2231 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6451 3.7987 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2045 1.4596 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 1.7313 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -2.9263 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4391 2.0384 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5396 -2.5292 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2549 -0.7982 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5058 0.4432 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2951 -4.4336 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0306 3.8699 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3317 5.2571 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3017 4.2102 2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4074 3.2081 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2376 3.7859 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7882 4.8292 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9702 2.8721 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6825 1.3028 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 31 1 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 13 2 0 0 0 0
5 17 1 0 0 0 0
5 39 1 0 0 0 0
6 20 1 0 0 0 0
6 40 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
12 17 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
16 27 1 0 0 0 0
17 20 2 0 0 0 0
18 22 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
21 30 1 0 0 0 0
22 23 1 0 0 0 0
22 24 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 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,3,5,6-tetrahydroxy-4-(3-methylbut-2-enyl)xanthen-9-one
4.2 InChI
InChI=1S/C18H16O6/c1-8(2)3-4-9-12(20)7-13(21)14-15(22)10-5-6-11(19)16(23)18(10)24-17(9)14/h3,5-7,19-21,23H,4H2,1-2H3
4.3 InChIKey
ZZUFNBISWJNCEE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C=C3)O)O)C
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)
