3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
83 85 0 1 0 0 0 0 0999 V2000
-0.2481 -1.5435 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0143 1.2262 -0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6187 0.4791 2.3746 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7154 -3.6608 0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9669 3.0045 1.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3871 -2.6479 -2.5716 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5554 0.0746 -0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3071 -3.3663 0.1595 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0786 2.2906 -1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4770 4.6550 -1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4438 -1.5561 -1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6527 -3.7443 3.4833 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8243 -1.3551 -0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3036 -0.6804 0.1187 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5248 2.2729 0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1638 -3.6565 -2.4905 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5372 5.4195 1.3645 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2986 2.8934 -0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9202 -1.0504 0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2427 1.4238 0.6315 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9786 -0.7591 -0.4492 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5548 0.1783 1.4760 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3141 1.7359 -0.4302 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6412 0.4919 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1857 -2.9586 -0.2015 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0964 1.6431 0.8116 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9272 -3.3750 -1.4736 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4343 -3.1227 -1.3342 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4606 1.4101 0.1602 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9594 -3.7821 -0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7099 2.3830 -0.9905 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1001 -3.3866 1.1635 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4360 3.8217 -0.5476 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0719 3.9387 0.1457 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4357 -1.0908 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4938 -4.1564 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8458 5.3284 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7132 -0.8806 0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9422 0.5901 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 1.5124 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 -1.8138 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2011 2.2954 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0009 -1.5892 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 -0.0930 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9222 2.5018 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7665 0.2667 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4566 0.7186 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 -3.2821 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0762 1.0334 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3970 -0.2830 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 -4.4451 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6251 -2.0454 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2503 1.5445 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 3.1249 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1901 2.5414 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 -4.8736 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1116 2.1137 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2084 -2.3168 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3290 1.2160 2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2341 4.1580 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2718 3.7447 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5346 -3.9635 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3500 -5.2328 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9200 6.0939 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6075 5.5441 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1545 -3.4350 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8396 -3.1950 -3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6351 -1.4860 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5562 -2.8739 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3704 -0.5141 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3113 -2.4018 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6353 2.5131 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7520 4.3864 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8726 0.6593 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1400 0.9504 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 4.7238 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4383 6.3289 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9182 -4.2477 4.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5985 -1.3396 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1634 1.4714 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9062 1.1938 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3280 3.4922 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5117 3.2180 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 59 1 0 0 0 0
4 25 1 0 0 0 0
4 32 1 0 0 0 0
5 26 1 0 0 0 0
5 34 1 0 0 0 0
6 27 1 0 0 0 0
6 69 1 0 0 0 0
7 29 1 0 0 0 0
7 70 1 0 0 0 0
8 30 1 0 0 0 0
8 71 1 0 0 0 0
9 31 1 0 0 0 0
9 72 1 0 0 0 0
10 33 1 0 0 0 0
10 73 1 0 0 0 0
11 35 2 0 0 0 0
12 36 1 0 0 0 0
12 78 1 0 0 0 0
13 38 1 0 0 0 0
13 79 1 0 0 0 0
14 21 1 0 0 0 0
14 35 1 0 0 0 0
14 50 1 0 0 0 0
15 23 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 28 1 0 0 0 0
16 66 1 0 0 0 0
16 67 1 0 0 0 0
17 37 1 0 0 0 0
17 76 1 0 0 0 0
17 77 1 0 0 0 0
18 40 1 0 0 0 0
18 82 1 0 0 0 0
18 83 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 29 1 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
32 36 1 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
34 37 1 0 0 0 0
34 61 1 0 0 0 0
35 38 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
38 39 1 0 0 0 0
38 68 1 0 0 0 0
39 40 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
4.2 InChI
InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1
4.3 InChIKey
LKCWBDHBTVXHDL-RMDFUYIESA-N
4.4 Canonical SMILES
C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N
4.5 Isomeric SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N
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)