3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 72 0 1 0 0 0 0 0999 V2000
-3.5831 3.3232 -1.6185 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3283 4.1126 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7276 -0.5555 -0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0572 2.0788 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 -3.2136 -0.7030 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.5814 -1.6169 -1.0157 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4326 -1.1420 0.4653 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8232 -1.3518 1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 -2.1978 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6371 -1.9031 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8639 0.2851 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6593 -3.0096 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2708 -2.7824 2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9057 -0.3714 2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6416 -1.3997 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4826 1.1756 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7325 0.6812 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 -2.1768 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9699 2.4625 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9816 -4.5408 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2197 1.9680 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1364 -1.9898 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8384 2.8587 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1836 -0.9084 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4883 -1.2297 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8472 0.4136 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4568 -0.2292 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7339 2.8400 -2.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8158 1.4140 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1205 1.0928 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 4.4379 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9886 -1.9291 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6314 3.4033 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9342 -1.1655 2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5892 -2.2571 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8046 -3.1956 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1195 -0.9410 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3899 -1.8158 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2314 -2.7914 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2513 -3.9270 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4777 -3.5097 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5150 -2.8602 3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1601 -3.0801 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0924 -0.5131 3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8565 -0.5217 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6019 0.6708 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3575 0.8509 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 0.0030 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9692 -1.2068 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1184 -2.3997 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2208 -5.3196 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7358 -4.7284 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4488 -4.6794 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4174 -1.7331 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 -2.9186 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3378 2.2059 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6895 -2.2734 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8336 0.6750 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 3.6553 -2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5500 2.6013 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4871 2.0049 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4822 2.4177 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3753 4.4090 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6863 3.8130 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0987 5.4709 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8437 -2.5575 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4114 -2.2817 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0461 -2.0063 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5024 4.0571 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3054 3.4857 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8721 3.7610 -0.1964 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 31 1 0 0 0 0
3 27 1 0 0 0 0
3 32 1 0 0 0 0
4 30 1 0 0 0 0
4 33 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 20 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 21 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 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
22 55 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 30 2 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 30 1 0 0 0 0
29 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
4.2 InChI
InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
4.3 InChIKey
SGTNSNPWRIOYBX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
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)
