3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
1.2543 1.4573 -2.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 2.8550 -0.4223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2442 -2.2742 -1.3203 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0384 0.0518 2.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5676 -2.6420 -0.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0128 -2.0411 1.3305 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5078 -1.7022 2.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0947 1.7387 -0.2845 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7845 0.9700 -1.2354 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4648 1.7468 -0.9506 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1732 1.5655 -1.0403 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1499 1.2859 -2.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 3.0967 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4121 0.7353 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 0.6903 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7982 0.8546 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9017 -0.3189 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 -0.5893 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5374 1.1610 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7746 -1.2509 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6712 -0.0774 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2331 -1.3959 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3580 0.3544 1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1595 -1.1301 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7059 -0.9240 1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 -2.3247 -2.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4939 1.1558 3.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0428 -3.0485 -1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0718 1.3013 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 -0.1092 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9436 2.7315 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6860 1.7280 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2996 0.4794 -3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5313 2.2127 -3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4310 3.6099 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2612 3.7644 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3940 1.6980 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5833 -0.3879 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0234 -0.8989 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2882 2.1485 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7228 0.7272 2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1652 -1.7976 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6452 -2.5512 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2731 -3.2000 -3.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1378 -1.4510 -3.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 -2.4786 -2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 1.0884 3.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8243 2.1130 3.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8898 1.1015 4.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9488 -3.1011 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4199 -2.4211 -2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4064 -4.0642 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 42 1 0 0 0 0
7 25 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 12 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
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol
4.2 InChI
InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1
4.3 InChIKey
VJOBNGRIBLNUKN-BMHXQBNDSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC
4.5 Isomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)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)
