3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
-1.2780 0.8560 0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3281 0.2231 -0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0859 3.4021 -1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5805 0.5749 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4581 -0.6662 -1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6948 -0.0750 2.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1878 -3.0625 -0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1270 -3.4409 1.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3429 0.4205 -2.6781 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3178 4.3683 1.0215 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 3.6946 -0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0806 -1.8346 -2.1171 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7581 -2.7574 2.3582 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6353 -0.0434 0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9413 2.1904 0.0321 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4012 1.6212 -0.8467 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0113 2.1218 -1.1918 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3252 2.9211 1.2404 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0418 2.3457 0.3527 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0834 2.3833 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5997 0.7908 0.9511 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0923 -0.5365 -1.4931 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6930 -0.3100 2.0099 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4766 -1.9276 -1.6992 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5221 -1.6955 1.3730 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5029 -1.8579 0.1998 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4114 -0.6632 -0.7631 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5942 -2.7610 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0495 -2.7955 0.0445 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6207 -1.3769 0.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4884 -0.7139 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1122 -1.3959 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8522 2.7177 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0522 1.8062 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4597 1.4385 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9378 2.7391 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9360 1.7920 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5309 2.9612 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9810 1.3606 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8535 1.7363 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0978 -0.0502 -2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 -0.2597 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0432 -2.4419 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4894 -1.8182 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5276 -1.9424 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4381 -0.6444 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2358 -3.7849 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9609 -2.3515 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2733 4.7026 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0529 4.8382 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 3.6426 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9288 4.1405 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6392 -3.3780 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1064 -0.8313 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6235 3.3032 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4885 -0.6751 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3987 -1.6171 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6629 -1.9055 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3005 -1.9338 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 -2.7668 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 -1.3174 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5944 -3.6656 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0840 -2.6720 3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8657 0.7995 3.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2861 -2.9773 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7573 -4.3343 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6445 -0.0800 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4812 0.4643 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0385 0.3697 -3.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 55 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 22 1 0 0 0 0
5 30 1 0 0 0 0
6 23 1 0 0 0 0
6 64 1 0 0 0 0
7 26 1 0 0 0 0
7 65 1 0 0 0 0
8 29 1 0 0 0 0
8 66 1 0 0 0 0
9 31 1 0 0 0 0
9 69 1 0 0 0 0
10 18 1 0 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
11 19 1 0 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
12 24 1 0 0 0 0
12 60 1 0 0 0 0
12 61 1 0 0 0 0
13 25 1 0 0 0 0
13 62 1 0 0 0 0
13 63 1 0 0 0 0
14 32 1 0 0 0 0
14 67 1 0 0 0 0
14 68 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 28 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 31 1 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
30 54 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
4.2 InChI
InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1
4.3 InChIKey
NLVFBUXFDBBNBW-PBSUHMDJSA-N
4.4 Canonical SMILES
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N
4.5 Isomeric SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)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[C@@H]([C@H](O3)CN)O)N)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)
