3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-1.3927 0.8058 -1.4661 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4969 1.3236 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0477 -3.0183 -0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7711 0.3789 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7728 -0.6898 0.2947 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7062 1.5986 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1962 -0.1955 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7527 2.6566 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2368 0.8680 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1581 2.0656 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8659 -1.9878 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6500 -0.1464 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3498 -0.0639 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 0.2459 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0169 -4.2049 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2642 -3.3703 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 0.4340 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4960 0.7437 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2259 0.8377 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 1.7183 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0465 -0.9229 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 2.0915 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8587 1.2867 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4582 -0.6482 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2912 -0.9679 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5140 3.1023 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7175 3.4677 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2402 0.4294 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0873 1.2046 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4532 1.7552 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8719 2.8333 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8830 -2.3935 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6460 -1.7808 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6630 0.1238 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9133 -0.3663 2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6980 0.1257 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2476 -3.9519 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0132 -4.6620 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 -4.9573 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3324 -4.2366 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3198 -3.6328 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 -2.5830 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 0.5069 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8862 1.0244 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0976 0.8681 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0400 2.0826 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4528 2.5497 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 34 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
14 36 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 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
4.2 InChI
InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
4.3 InChIKey
PNVNVHUZROJLTJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
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)
