3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
5.6865 -0.9641 0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7373 -2.8875 -0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3480 -2.6073 -0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0556 -0.4322 -0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 1.9844 -0.4582 N 0 0 1 0 0 0 0 0 0 0 0 0
0.2275 0.5467 -0.1984 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6914 0.1582 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8278 2.8388 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3288 2.5911 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6804 1.1278 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5526 0.1234 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1295 2.3161 -1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 -1.1913 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0138 -0.0279 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0206 0.7360 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 -1.5713 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 -0.6080 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5091 -1.2587 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8636 1.0641 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 -1.3991 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2232 0.9239 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7258 -0.3078 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4700 -0.9888 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4753 -0.1667 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1695 -0.0217 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5540 2.6879 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6080 3.8963 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 3.0672 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 3.0633 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 0.8087 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1864 -0.8404 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 3.3798 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6101 1.7649 -2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 2.0878 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3050 -1.9463 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7895 1.4860 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8450 -2.1118 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4863 2.0277 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8854 1.7779 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 -3.4088 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5156 0.0083 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0586 -1.7061 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4845 -1.3005 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3120 -2.5368 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9681 -0.8316 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2785 0.8780 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5521 -0.3459 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 40 1 0 0 0 0
3 20 1 0 0 0 0
3 44 1 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 30 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 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
18 20 1 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 22 2 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
4.2 InChI
InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1
4.3 InChIKey
BHLYRWXGMIUIHG-OAHLLOKOSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC
4.5 Isomeric SMILES
CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)O)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)
