3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-0.3035 -4.2333 -0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9756 -4.1511 1.3175 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2629 2.7842 0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1195 3.8419 -1.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3728 1.2933 2.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1454 1.9154 0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1426 -1.8821 -0.4138 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2529 -2.4723 -0.4671 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1879 -0.5083 -1.1021 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1997 -1.6419 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 -3.9200 -0.0845 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9483 -3.0027 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 0.3614 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1292 -0.1818 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5042 0.1353 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0444 1.7176 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2052 0.6526 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8324 0.4187 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3867 0.4440 -1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1273 2.5301 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 2.0001 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7196 -5.5160 1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0570 1.0180 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6114 1.0429 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9466 1.3301 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1956 3.4525 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9893 2.5717 2.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4331 -1.8167 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5967 -2.4579 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0914 -0.6602 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2207 -2.0206 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9453 -1.7148 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7368 -4.5698 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 -3.0184 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9367 -2.9550 -2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2172 2.1448 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0556 0.2430 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 0.1961 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1391 0.2262 -2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 -5.6443 2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 -6.1662 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2920 -5.8017 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2949 1.2808 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2943 4.0334 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1329 2.7263 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3358 4.1291 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1086 4.0411 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6269 2.0580 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4710 3.3713 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 2.6869 2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3142 2.6416 3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 20 1 0 0 0 0
4 44 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 25 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
19 24 2 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,3aR,9S,9aR)-9-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-7-ol
4.2 InChI
InChI=1S/C21H24O6/c1-24-18-7-11(4-5-16(18)22)20-13-9-17(23)19(25-2)8-12(13)6-14-15(20)10-27-21(14)26-3/h4-5,7-9,14-15,20-23H,6,10H2,1-3H3/t14-,15+,20+,21+/m1/s1
4.3 InChIKey
PWKVHHWFBTXMHU-UFNANVBGSA-N
4.4 Canonical SMILES
COC1C2CC3=CC(=C(C=C3C(C2CO1)C4=CC(=C(C=C4)O)OC)O)OC
4.5 Isomeric SMILES
CO[C@@H]1[C@@H]2CC3=CC(=C(C=C3[C@@H]([C@H]2CO1)C4=CC(=C(C=C4)O)OC)O)OC
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)
