3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
1.4855 0.6825 -1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5322 1.2830 0.2467 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0620 -3.0501 0.0286 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7738 0.3930 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7903 -0.6817 0.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6092 1.6774 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2167 -0.1290 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 2.7440 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 0.9431 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0638 2.2059 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8925 -1.9832 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6387 -0.1548 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3600 -0.0610 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2259 0.2347 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6970 -3.6376 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1879 -4.0798 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6685 0.4218 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5344 0.7175 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2557 0.8110 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0707 1.6632 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0546 -0.9079 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6242 2.1320 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7052 1.4510 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4314 -0.4991 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3861 -0.9519 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5327 3.6014 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4497 3.1228 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1727 1.1903 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2532 0.5458 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3022 1.9855 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7714 2.9735 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5879 -1.7757 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9232 -2.3448 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0819 1.3767 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9164 -0.3603 2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7232 0.1374 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0736 -4.4451 1.6104 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6855 -4.0561 0.9863 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8018 -2.9129 2.0215 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7395 -4.5404 -1.3401 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8303 -4.8692 -0.5745 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7214 -3.6578 -1.8398 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2255 0.4927 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 0.9928 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0921 2.0162 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1412 0.8078 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5151 2.4987 -1.4581 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
M ISO 6 37 2 38 2 39 2 40 2 41 2 42 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[2-[bis(trideuteriomethyl)amino]-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/i1D3,2D3
4.3 InChIKey
PNVNVHUZROJLTJ-WFGJKAKNSA-N
4.4 Canonical SMILES
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
4.5 Isomeric SMILES
[2H]C([2H])([2H])N(CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O)C([2H])([2H])[2H]
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)
