3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
0.5486 -3.0388 -1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8763 2.9183 -1.3287 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9203 2.1388 0.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7567 -2.3252 0.5759 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0729 0.2397 2.2495 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5205 -1.3127 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9043 -2.5932 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5492 -0.7168 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8632 -3.2084 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1404 0.5620 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2827 0.5084 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5330 1.7723 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3856 -2.3064 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8299 1.6917 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0802 2.9555 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2287 2.9154 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4296 -1.3029 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7044 -0.3710 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5616 -1.2668 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7477 0.8597 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 -0.7728 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8308 1.7093 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8008 0.0769 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8574 1.3179 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2348 -0.4509 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7349 -0.5722 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9942 -1.5325 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6964 -3.3296 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4428 -2.3719 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3512 -1.4416 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0846 -0.5238 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4897 -4.1426 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 -3.4463 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8412 -1.6961 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7571 -0.4398 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6371 1.8140 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7237 1.6604 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6117 3.9083 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 3.8367 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7050 -1.9248 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9508 1.1702 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6857 -1.7374 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5938 -0.2405 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6932 3.3724 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5301 1.7032 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 22 1 0 0 0 0
2 44 1 0 0 0 0
3 24 1 0 0 0 0
3 45 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 25 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
12 15 2 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)prop-2-enamide
4.2 InChI
InChI=1S/C20H20N2O3/c21-14-17(12-16-9-10-18(23)19(24)13-16)20(25)22-11-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,23-24H,4-5,8,11H2,(H,22,25)/b17-12+
4.3 InChIKey
GWCNJMUSWLTSCW-SFQUDFHCSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCCCNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N
4.5 Isomeric SMILES
C1=CC=C(C=C1)CCCCNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N
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)
