3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
3.4149 1.5128 -0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6414 0.4006 0.5872 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9845 0.1903 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3785 -1.1237 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5839 0.5343 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8113 -1.5727 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0280 1.2652 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4164 -2.2520 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0588 0.6500 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2350 0.7474 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1376 -1.7114 1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0945 1.1901 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 0.9788 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5789 1.0766 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6282 1.6837 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3337 1.7803 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 -2.7135 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1283 -2.8047 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6728 0.8210 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3177 1.0919 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5980 2.6831 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3038 2.7795 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0647 -3.7736 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2242 -3.8649 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9360 3.2309 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3721 -4.3493 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9381 0.1247 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7756 1.4246 1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9973 -2.5323 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5259 -0.8803 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6825 0.4864 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 0.6667 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5704 -2.5270 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2004 -1.9437 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9281 -0.7965 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 1.0672 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 1.2634 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3726 1.2617 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8431 1.4399 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0119 1.7146 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5519 0.0354 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0647 -2.2700 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 -2.4357 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3590 1.9033 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9821 0.1678 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0906 3.0344 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5659 3.2070 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5307 -4.1496 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0153 -4.3129 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 4.0091 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0764 -5.1743 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8443 -0.6602 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3685 1.0139 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6495 -0.2467 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6159 1.1867 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9567 2.4225 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9020 1.4573 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
2 28 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 15 2 0 0 0 0
7 16 1 0 0 0 0
8 17 2 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 14 2 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 21 1 0 0 0 0
15 38 1 0 0 0 0
16 22 2 0 0 0 0
16 39 1 0 0 0 0
17 23 1 0 0 0 0
17 42 1 0 0 0 0
18 24 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 25 2 0 0 0 0
21 46 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
23 26 2 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
4.2 InChI
InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
4.3 InChIKey
NKANXQFJJICGDU-QPLCGJKRSA-N
4.4 Canonical SMILES
CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3
4.5 Isomeric SMILES
CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/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)
