3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
-4.0767 -2.5572 -0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0413 1.8312 -0.0458 N 0 0 1 0 0 0 0 0 0 0 0 0
3.8628 0.7756 -0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 1.2597 0.3156 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6064 -0.2650 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4218 2.1034 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0686 -0.3989 -0.3585 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1313 0.9437 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 1.4208 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7356 -0.8849 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 0.0275 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6868 -0.9906 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1141 -0.3687 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0920 -1.3708 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 3.1651 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 1.8667 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0755 -2.2288 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 -1.7040 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4198 -2.6248 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5779 1.3495 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4950 3.0955 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1925 2.2416 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3108 -0.2378 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1018 1.4060 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0932 0.7890 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5836 -2.0381 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1033 -0.9517 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 -1.6306 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1514 3.1629 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 3.5461 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5390 3.8919 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4554 2.8514 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 -2.9858 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8727 0.8108 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5063 -2.0201 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6564 -3.6750 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3447 -2.3264 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 37 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 12 2 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
12 26 1 0 0 0 0
13 18 2 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
4.2 InChI
InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1
4.3 InChIKey
BIXJFIJYBLJTMK-MEBBXXQBSA-N
4.4 Canonical SMILES
CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CO
4.5 Isomeric SMILES
CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CO
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)
