3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 55 0 1 0 0 0 0 0999 V2000
-3.9208 -0.2259 2.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2042 1.0295 -0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8900 -2.8820 1.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 -3.4303 -1.4476 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1395 3.5222 -1.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 -3.1392 -1.6111 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7271 2.7965 -0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1014 -0.5844 1.0520 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9314 0.6460 0.1355 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7282 -1.8060 0.3385 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3309 1.8397 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8848 -2.3096 -0.8530 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7720 0.5446 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9041 1.6373 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 0.5503 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4628 1.6030 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1051 -0.4918 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 2.7213 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5527 -0.3935 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4654 -2.7232 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6296 3.8400 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4480 -1.4078 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8805 -1.3366 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 -0.8624 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2982 0.3882 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7411 -1.5593 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5745 1.4929 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0911 2.3643 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8311 -1.5472 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 0.6741 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3257 -0.4367 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3497 2.6172 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9101 1.5191 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2240 0.3767 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6457 1.5479 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0096 0.6392 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4836 1.7106 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7123 -1.4960 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0722 -0.3406 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9346 0.6191 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5874 -0.5659 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9122 -1.8963 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 -3.5669 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4399 3.3857 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 4.5445 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 4.3853 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8287 -0.0986 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7577 1.3247 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2832 -3.6274 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4362 -1.2219 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0620 -2.4214 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4256 -3.1441 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9303 -1.5518 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3078 -0.3434 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5032 -2.0693 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1469 -3.3930 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 47 1 0 0 0 0
2 9 1 0 0 0 0
2 48 1 0 0 0 0
3 10 1 0 0 0 0
3 49 1 0 0 0 0
4 12 1 0 0 0 0
4 52 1 0 0 0 0
5 18 2 0 0 0 0
6 20 1 0 0 0 0
6 56 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 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 20 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]nonanamide
4.2 InChI
InChI=1S/C16H33NO6/c1-3-4-5-6-7-8-9-14(21)17(2)10-12(19)15(22)16(23)13(20)11-18/h12-13,15-16,18-20,22-23H,3-11H2,1-2H3/t12-,13+,15+,16+/m0/s1
4.3 InChIKey
GCRLIVCNZWDCDE-SJXGUFTOSA-N
4.4 Canonical SMILES
CCCCCCCCC(=O)N(C)CC(C(C(C(CO)O)O)O)O
4.5 Isomeric SMILES
CCCCCCCCC(=O)N(C)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
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)
