3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
0.3822 1.3725 1.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6193 0.4716 -2.1421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1094 -2.1304 -0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0175 0.2308 1.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3988 1.8839 -0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4402 -1.4396 0.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2572 1.2040 0.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8542 -4.4263 -0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 -0.4760 -0.2657 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0220 -0.1591 0.1074 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1805 0.2303 0.8636 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8936 1.2756 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 -0.3201 -1.0240 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7243 -1.9644 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 0.6701 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4211 0.0836 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6683 0.2470 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7639 1.4989 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3012 -0.8709 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 1.4105 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9553 0.6526 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0510 1.9048 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1467 1.4816 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5909 -0.4985 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1204 1.7828 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 -3.4228 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0005 0.8284 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0235 -3.4442 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7352 -0.6144 2.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5080 2.7307 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9429 -2.7726 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5969 2.5795 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 -0.0195 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3201 -0.7868 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2160 -0.4144 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8890 2.0075 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6713 1.5529 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 -1.3602 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1503 -2.4132 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 -2.4719 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 0.3453 -2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4609 -0.3976 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9232 1.8545 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 -1.8852 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1667 2.1751 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1236 2.5513 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3694 2.8304 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2424 -2.9149 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3599 -4.4800 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5536 -2.9841 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6930 -0.8519 3.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2940 -1.5657 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1270 -0.1013 3.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1686 2.2253 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0022 3.6893 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5717 2.9515 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7498 -3.3865 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1034 -2.8385 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7004 -3.1890 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6305 2.6994 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5737 2.8766 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9772 3.2269 0.9754 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 13 1 0 0 0 0
2 41 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 29 1 0 0 0 0
5 23 1 0 0 0 0
5 30 1 0 0 0 0
6 24 1 0 0 0 0
6 31 1 0 0 0 0
7 27 1 0 0 0 0
7 32 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
18 22 2 0 0 0 0
18 43 1 0 0 0 0
19 24 1 0 0 0 0
19 44 1 0 0 0 0
20 25 2 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
24 27 2 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2S,3R,4S)-2-(3,4-dimethoxyphenyl)-4-[(S)-(3,4-dimethoxyphenyl)-hydroxymethyl]oxolan-3-yl]methyl acetate
4.2 InChI
InChI=1S/C24H30O8/c1-14(25)31-13-18-17(23(26)15-6-8-19(27-2)21(10-15)29-4)12-32-24(18)16-7-9-20(28-3)22(11-16)30-5/h6-11,17-18,23-24,26H,12-13H2,1-5H3/t17-,18+,23-,24-/m1/s1
4.3 InChIKey
NKLSPZQYPWFUIO-GRJZNYKUSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(COC1C2=CC(=C(C=C2)OC)OC)C(C3=CC(=C(C=C3)OC)OC)O
4.5 Isomeric SMILES
CC(=O)OC[C@H]1[C@@H](CO[C@@H]1C2=CC(=C(C=C2)OC)OC)[C@@H](C3=CC(=C(C=C3)OC)OC)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)
