3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
1.9112 -3.7921 1.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7921 -1.2878 -2.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 -3.8025 1.6307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 3.5152 1.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2572 3.1155 -0.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0380 0.5280 -2.4967 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9911 0.4112 2.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8057 0.9248 -0.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9917 -2.5893 -0.6666 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6392 -2.3228 -0.0249 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4542 -0.9253 0.6214 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5519 -1.4176 -1.4581 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5119 0.1184 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8292 -3.0550 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5087 -0.1183 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6314 -3.3865 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9632 -0.4271 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 1.3435 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 0.8731 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4611 2.2879 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4128 2.0598 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8396 -0.2335 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3587 -0.1738 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6532 0.2812 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 0.2212 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5409 0.4787 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7274 4.0356 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6206 -0.5556 -3.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9975 1.7017 2.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9318 2.1913 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8673 -3.4485 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 -2.5758 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5497 -1.0564 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5865 -1.6424 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6397 -3.7171 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 -2.2437 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 1.5475 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2244 0.7101 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 -2.1105 -3.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5302 -0.4328 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6747 -0.3205 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4303 4.9581 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5160 4.2726 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9046 -1.3774 -3.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8862 -0.1985 -4.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5291 -0.9074 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2815 2.4694 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0144 1.9309 3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7338 1.6964 3.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0718 2.8421 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8256 2.6819 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0712 2.0539 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 16 2 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 25 1 0 0 0 0
7 29 1 0 0 0 0
8 26 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5R,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
4.2 InChI
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19-,20+/m1/s1
4.3 InChIKey
YJGVMLPVUAXIQN-BCVBHCCTSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3C(COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)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)
