3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
1.7531 -2.4905 0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3655 -4.1389 0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6135 1.8637 -0.3089 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.2518 1.4855 0.1510 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0039 -0.0261 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1570 2.1933 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0926 -0.9199 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6220 1.0580 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5029 -0.4078 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3265 -0.5153 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2277 1.7756 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 0.4433 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5182 -1.9088 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 -2.2989 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8988 3.2856 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5630 -2.7898 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2803 2.7032 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7564 0.0972 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5606 2.3305 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 1.0304 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2583 -2.7704 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1396 1.7776 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2405 3.2798 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2628 1.9597 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6348 1.3933 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5136 1.1640 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8460 -0.5320 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1599 -1.0058 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7056 -2.9845 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 3.9223 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7597 3.5784 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9312 3.5202 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1039 3.7225 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0060 -0.8764 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3702 3.0536 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7910 0.7407 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 -4.5872 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 -3.5825 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3003 -3.0873 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2249 -1.8808 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 37 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
12 18 2 0 0 0 0
13 16 2 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6aR)-1-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
4.2 InChI
InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m1/s1
4.3 InChIKey
AKXOIHNFHOEPHN-CQSZACIVSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)O
4.5 Isomeric SMILES
CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)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)
