3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 49 0 0 0 0 0 0 0999 V2000
-3.0720 -1.1978 -1.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 2.8332 -1.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 3.4844 0.7288 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0435 -0.9878 0.6980 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 -2.7807 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3568 -3.4137 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1649 -2.9637 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6677 -3.1597 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3193 -0.8137 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3448 -2.3597 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -1.6829 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1301 -1.4139 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3105 0.4304 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0471 1.2414 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5978 -1.0917 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 0.6898 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 1.6682 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4152 1.5683 1.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3315 2.4221 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2414 2.3217 1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3004 2.7488 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5191 2.4571 -2.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0604 -3.2152 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3197 -1.7056 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4166 -3.0305 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 -4.4962 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0607 -2.5400 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3588 -4.0354 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5042 -3.5994 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6391 -3.6413 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4308 -1.2656 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 -2.7349 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9108 -1.0453 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 0.6149 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 0.7198 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9424 -1.4861 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4701 -0.6796 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7589 -2.1690 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5592 -0.6446 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0219 1.2064 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9665 1.1305 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 0.8952 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0405 1.3881 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8264 1.2398 2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2410 2.5685 2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7425 3.6089 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0349 2.8663 -3.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5201 2.9009 -2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5401 1.3694 -2.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 46 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 12 2 0 0 0 0
10 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
4.2 InChI
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
4.3 InChIKey
YKPUWZUDDOIDPM-SOFGYWHQSA-N
4.4 Canonical SMILES
CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
4.5 Isomeric SMILES
CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)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)
