3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
3.7702 2.2017 -0.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1499 -0.1238 0.3679 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7790 0.5032 -0.3452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0059 -1.6256 -0.7426 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 -0.2719 -0.5158 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0348 -0.2425 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 -1.4171 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0238 -2.7430 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4900 -2.5883 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2219 0.4180 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 0.9692 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1212 -1.3638 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7008 0.4405 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1128 1.0132 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 -0.1523 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2628 1.5124 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4924 -0.6106 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6368 1.5334 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8663 -0.5897 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4387 0.4824 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8796 2.9840 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9900 -0.3293 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 0.2843 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2572 -3.2961 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3958 -3.3307 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9699 -3.5589 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7532 -2.2916 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8689 1.4509 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 -0.0594 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7358 -1.9336 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2056 1.8843 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 -2.2732 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6475 2.3352 -0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0668 -1.4457 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0767 2.3709 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4805 -1.4130 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4278 2.4367 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8872 3.2624 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4320 3.8964 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8162 0.4452 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8156 -1.3200 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0309 -0.2694 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1771 -0.3008 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
4.2 InChI
InChI=1S/C18H21NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3/t16-/m0/s1
4.3 InChIKey
NKBBUUNAVOMVER-INIZCTEOSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)OC
4.5 Isomeric SMILES
COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)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)
