3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-3.1151 -2.3937 0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3008 2.3912 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5775 -0.0584 -0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 -2.1702 -0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 0.1732 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 0.1833 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5080 0.1115 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2928 0.2234 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2232 1.2904 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1300 -1.1233 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5028 -1.1805 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5960 1.2333 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2358 -0.0022 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0271 -0.9562 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9346 1.4580 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4033 -0.9010 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3108 1.5132 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0451 0.3336 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1848 -2.9833 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4174 2.9287 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4348 -0.0708 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2055 1.0642 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 -0.6776 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5288 1.0469 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5624 -0.6870 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7264 2.2541 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5605 -2.0426 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3744 2.3848 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9879 -1.8118 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8106 2.4744 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1166 0.3768 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0817 -2.8703 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 -3.1669 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7444 -2.3401 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7068 -3.9402 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9266 2.2210 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4296 3.1755 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0115 3.8448 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3062 0.8427 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2368 -0.9495 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4694 -0.1173 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 2 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol
4.2 InChI
InChI=1S/C17H20O4/c1-19-15-10-12(11-16(20-2)17(15)21-3)8-9-13-6-4-5-7-14(13)18/h4-7,10-11,18H,8-9H2,1-3H3
4.3 InChIKey
CCENYSCLQOJNIC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)CCC2=CC=CC=C2O
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)
