3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-2.0141 -2.7487 0.9602 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4234 -3.4734 1.7620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9990 -4.0547 -1.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8165 3.1756 -0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6550 3.6630 1.6314 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6905 1.2516 -2.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4083 1.3622 0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0495 -2.0920 -0.1514 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4391 -2.4884 -0.3245 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2015 -0.8023 0.7248 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2028 -1.3324 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8859 0.2473 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0086 -0.0094 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8884 -3.2354 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6195 -3.7554 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6061 -0.2175 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8033 1.4888 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9757 0.9935 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0127 0.2550 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4566 -0.1671 1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 2.4710 0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 2.2265 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2935 0.7877 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 0.3654 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1557 0.8429 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6155 4.0874 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7491 1.1586 -3.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4446 -1.9076 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0689 -1.0904 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2779 -1.5539 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8782 -1.2149 -2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9455 -2.9592 0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8440 -4.1590 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1322 -4.6298 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2432 -3.6190 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0308 1.6998 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9793 -2.8013 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 0.8034 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 0.1994 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1436 -0.5361 2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 -3.8880 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2689 -4.3849 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4041 0.4057 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4326 4.2092 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6095 3.5527 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6786 4.6390 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4438 4.8012 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5275 1.6434 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8614 1.7716 -2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4972 0.1170 -3.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2330 1.5696 -4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 37 1 0 0 0 0
2 14 1 0 0 0 0
2 41 1 0 0 0 0
3 15 1 0 0 0 0
3 42 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 44 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 25 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 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 36 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 22 2 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
(2S,3S,4S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2,6-diol
4.2 InChI
InChI=1S/C20H24O7/c1-26-17-5-11(3-4-15(17)23)19-13-7-16(24)18(27-2)6-12(13)8-20(25,10-22)14(19)9-21/h3-7,14,19,21-25H,8-10H2,1-2H3/t14-,19+,20-/m1/s1
4.3 InChIKey
KCIQZCNOUZCRGH-VOBQZIQPSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(C(C(CC2=C1)(CO)O)CO)C3=CC(=C(C=C3)O)OC)O
4.5 Isomeric SMILES
COC1=C(C=C2[C@@H]([C@H]([C@@](CC2=C1)(CO)O)CO)C3=CC(=C(C=C3)O)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)
