3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-3.1090 2.1335 0.3523 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3176 3.9240 -0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7936 1.6527 0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9548 1.2517 0.4042 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 0.3889 0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8773 -0.1470 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0667 0.0951 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2112 -0.9955 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1038 0.0516 -1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3367 1.1844 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 -2.3247 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 -1.2800 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2804 -0.7930 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1506 1.7662 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3595 2.5157 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0762 -2.1204 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4958 0.5747 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9758 2.7770 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2918 -0.7084 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 -1.9964 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0844 -1.8286 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 -3.1019 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8982 -3.0196 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4064 0.5714 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1464 -0.6825 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0824 -0.1687 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4626 -0.7551 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3292 -1.1897 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9061 -0.4430 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8599 0.6627 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8238 0.5997 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1422 -2.8729 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 -2.9438 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0589 -1.8390 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6552 -1.0973 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8250 1.8273 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2589 2.6967 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2100 2.4706 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0350 3.3482 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4704 -3.0934 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8674 -1.6259 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5369 0.6648 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8566 0.5595 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3478 -2.0808 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8558 -1.7765 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7733 -4.0283 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5203 -3.8820 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 18 2 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 19 1 0 0 0 0
13 20 2 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(cyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
4.2 InChI
InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
4.3 InChIKey
FSVJFNAIGNNGKK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2
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)
