3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 60 0 0 0 0 0 0 0999 V2000
3.7246 0.4822 1.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0247 4.5451 -0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9632 0.9961 -0.5711 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7375 0.0071 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2954 -1.2223 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3203 0.1306 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7743 -1.4512 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6169 1.2222 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5019 -2.4768 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 0.3276 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1208 0.0520 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5717 -1.7299 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 0.3664 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2381 1.6107 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7601 1.8884 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 0.4459 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4801 0.1704 1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3874 -3.1810 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9027 -2.9008 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0224 0.8070 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6003 0.6812 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0563 2.7400 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5781 3.0176 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6415 -4.3597 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1571 -4.0796 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2264 3.4435 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 -4.8089 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6275 2.2015 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3337 1.0746 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9033 -2.2898 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2171 -0.5929 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2704 0.3899 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5811 -0.1021 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4450 -0.9468 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6384 -1.7936 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2826 -2.6836 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1073 1.0734 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2607 1.5629 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6112 0.5938 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 0.1081 2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8556 -2.8389 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9990 -2.3409 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2697 -0.1080 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0784 1.6265 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3055 1.6100 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5494 -0.1719 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5575 3.0674 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7027 3.5565 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5383 -4.9266 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3221 -4.4294 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5547 -5.7263 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7309 2.0633 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4986 3.0802 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4228 2.4329 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0458 1.1585 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4802 1.9302 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5965 0.1611 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0273 4.9057 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 26 1 0 0 0 0
2 58 1 0 0 0 0
3 20 1 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 18 2 0 0 0 0
9 19 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 17 2 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 22 1 0 0 0 0
14 37 1 0 0 0 0
15 23 2 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 24 1 0 0 0 0
18 41 1 0 0 0 0
19 25 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 26 2 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
24 27 2 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
4.2 InChI
InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
4.3 InChIKey
TXUZVZSFRXZGTL-QPLCGJKRSA-N
4.4 Canonical SMILES
CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3
4.5 Isomeric SMILES
CC/C(=C(\C1=CC=C(C=C1)O)/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)
