3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
2.1868 -0.5940 -1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 0.5552 0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2348 0.0093 0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9741 2.2887 -1.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9041 -2.8425 -1.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7675 3.1175 -1.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7349 -2.0715 -0.8437 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7016 1.8039 -0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0984 -0.3400 1.4422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1393 -2.7118 0.4776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0330 2.4879 2.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9103 -1.6809 -0.4921 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.8407 -1.2948 1.6678 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3663 -1.1643 0.5136 N 0 3 0 0 0 0 0 0 0 0 0 0
1.1197 0.1381 -0.4608 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8651 1.4104 -1.2692 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1341 -0.7387 -0.4188 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2870 -0.7333 -0.1593 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3842 -1.5194 -0.8768 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4204 2.1043 -0.8188 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6604 -1.5854 -0.0377 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0502 -0.2031 0.4864 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8523 0.4860 1.1441 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5832 1.1162 -0.7277 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0586 -1.9569 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1855 1.9123 1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8472 1.0754 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4628 0.4933 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3875 0.9209 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6303 -0.2506 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5549 0.1768 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1764 -0.4089 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3590 0.4346 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8352 1.1906 -2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 -1.0957 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9417 -1.2810 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5970 -1.0787 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2634 2.6044 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 -2.3000 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4379 0.4041 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5201 -0.0652 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8410 0.7647 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -2.6016 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2693 -1.6652 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4662 2.5312 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9961 1.9377 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9887 2.5489 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7047 -3.2498 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5953 3.5275 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5319 -2.0887 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7613 -0.8713 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 -2.1304 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3121 2.4346 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0622 0.6207 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9059 1.3748 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0893 -0.6889 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9517 0.0748 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 47 1 0 0 0 0
5 19 1 0 0 0 0
5 48 1 0 0 0 0
6 20 1 0 0 0 0
6 49 1 0 0 0 0
7 21 1 0 0 0 0
7 50 1 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
9 22 1 0 0 0 0
9 51 1 0 0 0 0
10 25 1 0 0 0 0
10 52 1 0 0 0 0
11 26 1 0 0 0 0
11 53 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 25 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
M CHG 2 12 -1 14 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18+/m1/s1
4.3 InChIKey
IAYJZWFYUSNIPN-KFRZSCGFSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
4.5 Isomeric SMILES
C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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)
