3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
2.6482 0.0636 -1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2219 -3.3124 -1.9908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 -2.3519 0.9006 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3313 -0.6131 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3205 -2.0794 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8982 -0.0714 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2164 0.2308 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3574 -2.9118 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0175 -0.9702 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9190 -3.1868 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6515 -0.3252 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2171 1.7417 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3725 -2.9024 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6240 -3.2052 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 -0.9308 -1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1150 2.1985 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4250 -0.2232 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3202 2.6546 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 -2.9599 -0.6134 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4794 -1.4345 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1160 3.5680 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7257 -0.7267 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3213 4.0242 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5336 -1.5280 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2529 -1.3323 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2191 4.4809 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8181 2.5291 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3713 1.1156 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6505 -1.2357 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8355 -0.4985 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0694 0.0861 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2543 0.8232 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9585 3.5962 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7928 2.9614 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2756 2.7255 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7115 -0.5975 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3146 -2.5307 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0218 -2.1744 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4727 -0.0121 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8430 0.9358 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7285 -2.9698 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3506 -3.9327 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0230 -0.5413 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2902 -0.9287 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 -3.0497 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7285 -4.2487 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0193 -3.5486 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6534 -1.8754 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8839 0.6542 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9497 -2.6235 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 -4.2549 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6078 -1.0315 -2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0424 1.5203 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0398 0.2280 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4224 2.3318 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7314 -3.6340 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8900 -1.9071 -2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0389 3.9240 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3269 -0.6506 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4066 4.7352 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2652 -1.7254 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2216 5.5473 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2036 -2.0275 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9682 -0.7067 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1098 -3.0431 -2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9418 0.2853 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6763 1.5835 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3483 4.6077 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9184 3.5928 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9668 3.4252 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0937 4.0089 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4736 2.3589 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7860 2.8509 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9955 2.1170 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3524 2.4423 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5949 3.7700 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 49 1 0 0 0 0
2 19 1 0 0 0 0
2 65 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 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
4 36 1 0 0 0 0
5 8 1 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
6 9 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 13 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 19 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 20 1 0 0 0 0
15 52 1 0 0 0 0
16 21 1 0 0 0 0
16 53 1 0 0 0 0
17 22 2 0 0 0 0
17 54 1 0 0 0 0
18 23 2 0 0 0 0
18 55 1 0 0 0 0
19 24 1 0 0 0 0
19 56 1 0 0 0 0
20 25 2 0 0 0 0
20 57 1 0 0 0 0
21 26 2 0 0 0 0
21 58 1 0 0 0 0
22 25 1 0 0 0 0
22 59 1 0 0 0 0
23 26 1 0 0 0 0
23 60 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 33 1 0 0 0 0
27 34 1 0 0 0 0
27 35 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 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
34 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol
4.2 InChI
InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
4.3 InChIKey
GUGOEEXESWIERI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)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)
