3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
70 71 0 0 0 0 0 0 0999 V2000
3.4911 -2.9175 -0.2976 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3490 1.8929 0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9964 -0.3138 -0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5622 -0.5674 -0.2285 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3431 1.8527 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8709 1.7167 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3746 0.3113 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5618 0.6596 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6751 -0.6819 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1803 -0.4721 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0838 1.9281 1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9271 3.2010 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1180 0.8191 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5039 -1.6601 -1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2574 -0.1680 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7971 -0.0848 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1858 1.2295 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9722 -1.1087 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5225 -1.1285 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8094 -2.2179 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6453 -2.2882 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4709 -1.7336 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2047 -3.0410 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9598 -1.8124 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9490 -0.2883 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6827 0.2619 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8721 -1.3334 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3928 1.0320 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2389 -1.0584 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7595 1.3069 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1078 0.5480 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7199 2.3028 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7805 3.8135 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4249 2.4304 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1071 1.9728 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2058 0.0407 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4572 0.2618 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8739 -1.6920 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1207 -0.6239 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0319 2.1479 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3288 0.9864 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6817 2.7207 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9605 3.1519 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9187 3.5085 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6011 4.0065 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7492 1.7791 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3111 -2.4433 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5800 -1.4063 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1575 -2.0882 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6280 -1.1191 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5034 2.0282 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0985 1.2791 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5231 1.4869 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4348 -2.0502 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9781 -0.2344 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3213 -3.1295 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0671 -1.1545 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0906 -4.1200 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 -2.8340 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6708 -2.7689 2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9559 0.2502 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6056 -2.3790 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6835 1.8553 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9424 -1.8866 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0589 2.3495 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2002 1.8656 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2339 1.9563 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8164 4.1620 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2533 4.1747 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2866 4.2641 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 31 1 0 0 0 0
2 32 1 0 0 0 0
3 31 2 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
4 61 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 14 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 2 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 16 1 0 0 0 0
15 50 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 19 1 0 0 0 0
18 54 1 0 0 0 0
19 20 2 0 0 0 0
19 55 1 0 0 0 0
20 21 1 0 0 0 0
20 56 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 29 1 0 0 0 0
27 62 1 0 0 0 0
28 30 2 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
32 33 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl 4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]benzoate
4.2 InChI
InChI=1S/C29H37NO3/c1-7-33-28(32)24-14-16-25(17-15-24)30-27(31)20-22(3)11-8-10-21(2)13-18-26-23(4)12-9-19-29(26,5)6/h8,10-11,13-18,20H,7,9,12,19H2,1-6H3,(H,30,31)/b11-8+,18-13+,21-10+,22-20+
4.3 InChIKey
VRSMJNVXOITYPE-FSDIUQKZSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C
4.5 Isomeric SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCCC2(C)C)C
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)
