3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-1.0501 1.9939 -0.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9840 -0.8116 1.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4857 -1.6293 -1.9386 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 3.2154 -0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 2.2864 -0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5516 -2.3999 0.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6453 0.8075 0.4403 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1268 0.8342 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9398 -0.4371 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8459 -0.5067 0.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0962 -1.6359 -0.5643 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5983 -1.5158 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5290 0.9656 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5290 -0.3365 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1145 0.9319 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2843 2.1447 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3669 -1.4524 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 1.0756 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7553 -1.3061 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 -0.0439 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9612 -2.1800 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1779 1.1377 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6622 1.6146 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8599 -0.4027 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3783 -2.6076 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0532 -2.3705 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1038 1.8332 2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8781 0.0814 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 1.1535 2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9502 -2.4494 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4847 -1.6422 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4380 -1.8231 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3977 0.1210 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0921 2.1695 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4390 -3.1571 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2666 -1.5638 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3133 -1.7746 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 16 2 0 0 0 0
5 18 1 0 0 0 0
5 34 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
20 33 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
4.2 InChI
InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m0/s1
4.3 InChIKey
MMHTXEATDNFMMY-WBIUFABUSA-N
4.4 Canonical SMILES
CC12CC(C(C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
4.5 Isomeric SMILES
C[C@]12C[C@@H]([C@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
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)
