3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 70 0 0 0 0 0 0 0999 V2000
0.1038 -0.4683 2.8903 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7128 -2.2828 0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4156 2.1232 0.6936 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0543 2.4415 -0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8587 -2.2133 -1.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6504 0.2048 -0.7494 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3975 0.0553 -0.8653 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 0.1775 -1.1844 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 0.6295 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0799 0.6069 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3778 0.0544 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1499 0.0297 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 0.7131 -2.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1099 -0.1574 1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5313 -0.3021 1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3049 -0.3506 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0757 0.2316 -3.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 -0.1696 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6365 -0.2443 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3386 1.0849 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1276 -1.2878 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6706 -1.2983 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4084 0.8999 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9402 -1.1726 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6715 1.0006 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6082 1.2107 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3906 -1.1871 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4090 0.0819 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1625 -0.0430 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1586 -3.5262 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2876 2.1256 1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1734 3.5429 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5999 -3.2326 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7437 0.0887 -2.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4656 0.6334 -2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1922 0.3188 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3391 1.7259 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9648 0.2852 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1224 1.7026 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0320 0.3584 -3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1650 1.8099 -2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5379 -0.7528 2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3262 -0.7760 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9152 0.4190 -4.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9924 0.7637 -3.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 -0.8453 -3.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6847 1.9336 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5311 -2.1829 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2538 -2.2478 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0319 1.7183 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9074 -4.2987 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2661 -3.7894 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9767 -3.5395 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8164 3.0824 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7150 2.0202 2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0245 1.3203 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2549 3.4455 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9730 3.7005 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6873 4.4399 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9773 -3.7299 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4943 -2.8132 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9104 -3.9726 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4034 -0.8981 -2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1559 0.8712 -2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7924 0.2095 -2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0979 1.6643 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8879 0.0404 -2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5120 0.6411 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 24 1 0 0 0 0
2 30 1 0 0 0 0
3 25 1 0 0 0 0
3 31 1 0 0 0 0
4 26 1 0 0 0 0
4 32 1 0 0 0 0
5 27 1 0 0 0 0
5 33 1 0 0 0 0
6 28 1 0 0 0 0
6 34 1 0 0 0 0
7 29 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 3 0 0 0
12 14 1 0 0 0 0
12 16 2 3 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 26 1 0 0 0 0
20 47 1 0 0 0 0
21 27 1 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 25 2 0 0 0 0
23 50 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-ethyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one
4.2 InChI
InChI=1S/C27H33NO7/c1-8-28-15-19(9-17-11-21(30-2)26(34-6)22(12-17)31-3)25(29)20(16-28)10-18-13-23(32-4)27(35-7)24(14-18)33-5/h9-14H,8,15-16H2,1-7H3
4.3 InChIKey
IOFNKUXFKVPLPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CC(=CC2=CC(=C(C(=C2)OC)OC)OC)C(=O)C(=CC3=CC(=C(C(=C3)OC)OC)OC)C1
4.5 Isomeric SMILES
-
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)
