3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
4.9080 1.2530 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9080 1.2530 -0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2737 0.3298 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 0.3297 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 -1.4610 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0087 -1.4611 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 1.2080 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2451 -0.5710 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2626 -0.5713 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2625 -0.5711 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2452 -0.5712 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5257 1.2115 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5257 1.2115 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7904 0.3761 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7903 0.3761 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0149 -2.0950 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0149 -2.0951 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0057 1.8656 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 1.8653 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2595 0.0427 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 -1.2322 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1309 -1.2374 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2921 0.0412 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1307 -1.2374 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2920 0.0415 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2599 0.0422 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1161 -1.2329 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 -2.9962 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8806 -2.9962 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5396 1.8559 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5170 1.8975 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5396 1.8550 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5205 1.8983 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8954 -0.2785 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8894 -0.2218 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8899 -0.2849 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8817 -0.2080 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8614 1.8162 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7076 0.7001 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 39 1 0 0 0 0
2 16 1 0 0 0 0
2 40 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[3-(2-hydroxyethyl)-1-adamantyl]ethanol
4.2 InChI
InChI=1S/C14H24O2/c15-3-1-13-6-11-5-12(7-13)9-14(8-11,10-13)2-4-16/h11-12,15-16H,1-10H2
4.3 InChIKey
VUROTIPIKUBXPR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2CC3(CC1CC(C2)(C3)CCO)CCO
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)
