3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
1.7543 -2.4899 0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3632 -4.1389 0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6146 1.8621 -0.3090 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.2527 1.4850 0.1512 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0039 -0.0265 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1581 2.1933 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0921 -0.9208 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 1.0565 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5028 -0.4096 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3267 -0.5151 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2268 1.7762 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4550 0.4440 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5193 -1.9084 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8608 -2.2996 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9007 3.2842 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5614 -2.7901 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2789 2.7042 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7563 0.0985 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5594 2.3321 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7964 1.0321 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 -2.7692 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1408 1.7774 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2421 3.2797 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2639 1.9596 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6356 1.3910 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5140 1.1632 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8467 -0.5348 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1588 -1.0077 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7038 -2.9856 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2741 3.9203 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7616 3.5783 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9333 3.5177 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 3.7234 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0064 -0.8750 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3687 3.0557 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7906 0.7430 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2255 -4.5878 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6941 -3.5813 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 -3.0858 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2264 -1.8793 -1.8612 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
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
4.3 InChIKey
AKXOIHNFHOEPHN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)O
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)
