3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
2.4286 2.2288 -1.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7506 1.0245 2.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 -0.1825 -0.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7798 -3.1617 0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9645 -0.3979 -1.0810 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 0.9344 -0.6987 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6018 1.8245 -0.1356 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6919 -1.0989 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4674 1.1317 0.9262 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8921 -0.2729 0.4823 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7409 0.8469 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0065 0.3843 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1309 -2.4646 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2228 0.2731 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4661 -0.1704 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 -0.2455 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9355 -0.6539 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1369 1.4030 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 2.7399 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0254 -1.2823 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 1.7356 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3524 -0.7916 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1979 -0.9764 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9421 1.8426 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5511 0.1986 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2358 1.0841 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8392 -0.5942 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8168 -2.3764 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2636 -3.0546 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0116 -0.4440 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4104 1.2441 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8796 2.7548 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5025 1.9236 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6320 0.3164 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2859 -1.1511 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6606 0.5356 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0446 -4.0280 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5124 -0.9679 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8657 0.7289 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8062 -1.6389 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7989 -0.7026 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1608 0.0680 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 32 1 0 0 0 0
2 9 1 0 0 0 0
2 33 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 13 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-hexyl-6-(hydroxymethyl)piperidine-3,4,5-triol
4.2 InChI
InChI=1S/C12H25NO4/c1-2-3-4-5-6-8-10(15)12(17)11(16)9(7-14)13-8/h8-17H,2-7H2,1H3
4.3 InChIKey
CNCWFVJLRHKDJX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC1C(C(C(C(N1)CO)O)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)
