3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
-2.0237 -2.4430 0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 0.2344 -0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8321 -0.8099 -0.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9789 1.4676 1.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7684 -0.1934 -2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6885 0.6275 0.8400 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.4529 -0.0540 0.3449 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9029 -1.4281 -0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8311 -0.1881 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2847 -1.5995 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8795 0.8513 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 1.9748 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5796 1.9875 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6711 0.4971 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7040 -0.3522 -0.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3311 -1.5138 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1129 0.9689 0.5137 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6033 -0.1033 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3720 -1.8062 1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 -2.8179 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5678 2.0679 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3130 2.6323 1.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7441 -0.1427 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9682 -1.4771 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1403 0.0443 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6919 -0.0576 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2215 -1.9717 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8959 -2.3069 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4999 2.7222 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6488 2.2263 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3610 2.8199 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4007 1.3189 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 -0.3940 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 -2.2449 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4132 -1.2199 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9408 0.7687 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4919 -0.9553 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0659 -2.6608 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3482 -2.0394 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2350 -2.6655 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8791 -3.2625 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5914 -3.5578 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2963 1.6897 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0628 2.8884 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7250 2.5005 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5543 -1.5534 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2634 2.5246 2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5284 2.7888 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3217 3.5176 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 34 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 46 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
4.2 InChI
InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1
4.3 InChIKey
LMFKRLGHEKVMNT-UJDVCPFMSA-N
4.4 Canonical SMILES
CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O
4.5 Isomeric SMILES
C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC
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)
