3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
-0.7309 2.7826 -1.4926 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8756 1.8414 0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6652 0.5583 1.7374 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5920 -1.8532 0.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8919 -1.8046 1.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 1.9386 -0.5022 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1726 0.5449 -1.1233 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1394 1.7227 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0775 -0.2153 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8043 0.4464 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 2.6304 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 -0.0548 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 0.6055 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 -1.4132 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9782 -0.0865 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 -1.2942 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4395 -1.2967 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7272 -1.9538 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3461 0.0111 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0624 -1.8788 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7742 -1.2308 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2438 0.6242 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 2.5479 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6468 1.5756 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8959 3.5813 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7914 2.8936 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0018 -1.9270 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1020 2.8746 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3745 -1.8208 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0909 -2.8936 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9057 0.5301 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3957 -2.8428 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1797 1.3526 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7571 -2.6869 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2584 -1.2170 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 28 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 15 1 0 0 0 0
3 33 1 0 0 0 0
4 17 1 0 0 0 0
4 34 1 0 0 0 0
5 21 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
16 20 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,8,9-tetrol
4.2 InChI
InChI=1S/C16H14O5/c17-8-1-2-10-13(5-8)21-7-16(20)6-11-9(14(10)16)3-4-12(18)15(11)19/h1-5,14,17-20H,6-7H2/t14-,16-/m1/s1
4.3 InChIKey
FVCUEIINJQUMPM-GDBMZVCRSA-N
4.4 Canonical SMILES
C1C2=C(C=CC(=C2O)O)[C@H]3[C@@]1(COC4=C3C=CC(=C4)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)
