3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
0.7837 0.6858 1.3918 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2466 0.7640 -2.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5580 -3.0424 0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2985 -1.3501 0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8281 1.3115 -0.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1795 -1.5485 0.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8497 1.1175 0.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6962 -0.4376 -0.0746 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7285 -0.7293 -0.5271 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5204 -0.3682 0.7358 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4922 0.8228 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6980 -0.2578 -1.2018 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9515 -2.1616 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9364 0.0766 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0747 0.1063 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9797 -0.8479 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2019 1.4121 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0082 -0.8959 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4106 1.4442 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2886 -0.4370 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5108 1.8230 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5542 0.8985 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 -0.5603 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6800 1.7799 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6135 0.7777 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9415 -2.6943 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0142 2.6932 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7562 -2.8896 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1130 2.5073 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0448 -1.2281 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 -0.0533 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 -1.1953 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4437 1.7328 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2571 0.9550 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7614 -1.1773 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0035 -2.3434 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3524 -2.3811 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 0.8534 -2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7127 -1.8716 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4038 2.1474 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7086 -3.9479 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6884 -1.9175 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7039 2.2455 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6421 2.8746 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8709 2.8386 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8655 -3.2820 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2865 -3.1285 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5193 -2.7738 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0855 2.8447 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5033 2.9765 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7322 3.3320 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5974 -3.5426 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9251 -3.1730 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5317 -3.0609 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1402 2.5944 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0683 3.0555 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4621 2.9434 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 38 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 23 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 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 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 20 1 0 0 0 0
16 39 1 0 0 0 0
17 21 2 0 0 0 0
17 40 1 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
19 24 2 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 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
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(S)-(3,4-dimethoxyphenyl)-[(3S,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanol
4.2 InChI
InChI=1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3/t15-,16+,21+,22+/m0/s1
4.3 InChIKey
YHXRGUWLQJECEW-LGFFLQIISA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2C(C(CO2)C(C3=CC(=C(C=C3)OC)OC)O)CO)OC
4.5 Isomeric SMILES
COC1=C(C=C(C=C1)[C@@H]2[C@H]([C@@H](CO2)[C@@H](C3=CC(=C(C=C3)OC)OC)O)CO)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)
