3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
3.4215 2.4303 -0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1187 0.3691 0.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5838 1.1331 -0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8563 -1.9932 -0.3703 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.4615 -0.5707 -0.2686 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0333 -0.3367 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1508 -2.8281 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3732 -2.7727 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8948 -1.3753 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2229 0.0851 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 0.9405 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7156 -2.5062 -1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2673 -1.1242 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 0.3633 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9315 1.1815 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 0.1497 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9823 1.5831 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6227 -0.6005 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 1.8421 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9482 -0.3417 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2907 0.8798 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4674 3.3287 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9343 0.1628 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7642 -0.0676 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4869 -3.8698 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 -2.5225 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 -3.3892 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8174 -3.2017 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7578 1.0402 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1820 -0.5062 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 1.7528 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3085 -2.4407 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 -1.9501 -2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0362 -3.5526 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9380 -1.9298 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2247 2.3393 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3706 -1.5538 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 2.7972 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7097 -1.0948 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 3.5106 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8854 4.2779 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1096 2.9316 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9702 0.3864 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6313 0.8320 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8752 -0.8792 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6390 2.0234 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 46 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol
4.2 InChI
InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m0/s1
4.3 InChIKey
ZBKFZIUKXTWQTP-KRWDZBQOSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC
4.5 Isomeric SMILES
CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)OC)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)
