3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-4.5597 -1.5280 -1.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4932 1.8992 -1.7082 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1956 1.3916 0.1698 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5511 0.8017 0.8785 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4067 -0.1550 1.2844 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1827 1.6712 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 0.5935 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8427 2.3686 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8430 0.0203 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3189 -1.3517 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6421 -1.1169 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3215 -1.7892 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 1.2554 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3206 0.2634 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2095 -1.0419 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3984 0.6324 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 -1.9847 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3718 -0.3106 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2639 -1.6191 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7329 1.4863 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6211 -0.5524 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9627 2.4231 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1325 1.0589 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0940 1.2986 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7508 -0.1042 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5838 2.9371 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 3.0786 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6154 0.6899 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2165 -0.4125 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3909 -1.9163 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2104 -2.6591 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3754 -1.3354 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4912 1.6491 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0994 -3.0031 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2136 -0.0261 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0219 -2.3531 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 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 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
(4aS,8aS)-2-benzoyl-1,3,4,4a,5,8a-hexahydroisoquinolin-6-one
4.2 InChI
InChI=1S/C16H17NO2/c18-15-7-6-14-11-17(9-8-13(14)10-15)16(19)12-4-2-1-3-5-12/h1-7,13-14H,8-11H2/t13-,14-/m0/s1
4.3 InChIKey
KIGUODXTRRRCCD-KBPBESRZSA-N
4.4 Canonical SMILES
C1CN(CC2C1CC(=O)C=C2)C(=O)C3=CC=CC=C3
4.5 Isomeric SMILES
C1CN(C[C@H]2[C@@H]1CC(=O)C=C2)C(=O)C3=CC=CC=C3
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)
