3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 70 0 1 0 0 0 0 0999 V2000
2.2779 1.6030 2.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8424 1.7984 1.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4776 -1.8749 2.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1250 0.3331 3.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6812 2.0023 -1.9177 N 0 0 2 0 0 0 0 0 0 0 0 0
1.8831 -2.7704 -3.4357 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 -1.5295 -1.2805 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4723 -2.6316 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2602 -0.6570 -1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0824 0.4701 -2.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 -0.6253 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 1.3409 -3.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6797 -3.5013 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5884 -3.5625 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4872 -2.2217 -2.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6729 0.0917 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 -0.5270 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0741 2.3885 -2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6210 0.9072 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2463 0.2887 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8817 3.1764 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8370 2.5078 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9075 1.0058 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8265 1.2084 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 0.9437 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8397 0.2714 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7956 -0.2580 1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7428 2.9116 2.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8310 -0.9301 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1333 1.8434 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8089 -1.1950 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7305 -0.5338 2.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4457 -2.2745 3.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0750 -2.1197 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0088 -1.2896 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7499 -0.2312 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8924 1.0969 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4569 0.0290 -3.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8699 0.6667 -3.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8614 2.0629 -3.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9513 -4.2693 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5844 -2.9120 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4116 -4.0156 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4011 -3.0007 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 -4.2530 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0116 -4.1647 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6750 0.0361 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6129 -1.0626 -2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1468 3.3238 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5916 1.6268 -2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1469 2.8955 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 3.6705 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8477 3.9171 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2251 0.3170 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8752 2.7963 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4371 3.3134 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0173 1.6763 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6406 0.4653 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5366 3.3427 3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 2.8634 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4624 3.5520 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6211 -1.6585 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6239 0.8644 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7478 2.5206 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0914 2.2661 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8346 -2.1346 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 -3.3575 3.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7340 -2.0267 4.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5006 -1.7920 3.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 28 1 0 0 0 0
2 23 1 0 0 0 0
2 30 1 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 32 2 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 15 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
17 20 2 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 23 2 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
26 29 2 0 0 0 0
26 58 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 3-[2-[[(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
4.2 InChI
InChI=1S/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3/t27-/m0/s1
4.3 InChIKey
VAZNEHLGJGSQEL-MHZLTWQESA-N
4.4 Canonical SMILES
CC(C)C(CCCN(C)CCC1=CC(=CC=C1)C(=O)OC)(C#N)C2=CC(=C(C=C2)OC)OC
4.5 Isomeric SMILES
CC(C)[C@](CCCN(C)CCC1=CC(=CC=C1)C(=O)OC)(C#N)C2=CC(=C(C=C2)OC)OC
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)
