3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-1.0577 2.9656 0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7340 1.8697 -1.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1698 3.0417 0.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9440 0.8427 -0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9774 0.0177 -0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9972 -1.1533 -0.7874 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0381 1.2247 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9691 -0.5912 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0132 0.1190 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6503 -2.4625 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6984 -1.2163 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6782 -2.2977 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0316 1.7632 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 1.2044 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2521 0.7907 0.4584 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3525 0.2076 1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7761 2.0172 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3647 -0.6281 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1437 -1.9873 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4939 -0.0187 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0781 -2.7587 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4283 -0.7900 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2204 -2.1601 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5088 -0.0645 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4819 -1.3245 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6068 1.3876 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5040 2.1567 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2702 -0.7201 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9842 -1.0425 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7652 0.8728 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5425 0.4654 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 -3.1831 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1572 -2.8986 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2784 -1.5148 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4071 -1.1088 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1736 -2.0485 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1946 -3.2506 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3349 0.3710 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3123 1.9916 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9513 0.0451 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 1.0060 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 -0.4244 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2558 -2.4619 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6666 1.0468 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0609 2.6688 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9159 -3.8253 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3179 -0.3240 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9479 -2.7606 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 17 1 0 0 0 0
2 45 1 0 0 0 0
3 17 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 8 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 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid
4.2 InChI
InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1
4.3 InChIKey
WPGGHFDDFPHPOB-BBWFWOEESA-N
4.4 Canonical SMILES
C1CCC2CN(CC2C1)C(=O)CC(CC3=CC=CC=C3)C(=O)O
4.5 Isomeric SMILES
C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)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)
