3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
-2.2649 0.7234 -0.4581 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 -2.7793 -0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7245 -2.0711 -1.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0273 -0.7589 -0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 2.6196 2.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8531 1.3057 -1.9705 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1185 2.8571 -0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5317 2.1264 1.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7758 1.9491 -1.4896 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6575 -0.3056 0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7208 0.5665 -1.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6846 -3.1187 1.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7957 -1.6522 0.8321 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2008 -0.2543 -0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 -0.9837 0.6915 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3311 0.8240 0.9712 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3690 -0.0923 0.2992 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7788 0.0050 1.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 -1.9017 0.0588 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7267 -1.1252 -0.6363 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4905 0.1993 0.1917 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9945 1.7575 1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6049 0.5990 0.0173 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9788 1.4585 -0.5565 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4937 1.5012 -0.8387 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4370 1.7838 -0.2061 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9715 1.3147 -0.4940 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5044 -0.9150 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3479 -0.1665 -0.4551 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3565 -0.9566 0.4023 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3826 0.5993 -0.4794 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8024 -0.7498 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6431 -2.4543 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7633 -1.9050 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 -1.6335 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 1.4628 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9037 -0.6323 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3391 -0.5677 2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5130 0.6698 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0392 -2.5452 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3724 -0.6535 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 -0.8382 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3896 0.5009 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7622 2.3782 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4478 1.1953 2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6344 0.9204 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3346 2.2984 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3207 1.3097 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7587 2.6557 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2172 1.8054 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1688 -1.9084 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7193 -3.2565 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0856 -2.4854 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3743 -0.5670 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3961 -0.6323 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3129 0.7512 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4397 3.2022 3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5487 -2.8414 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6420 -2.6830 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1493 2.1351 -2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2716 -2.8430 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2076 -2.0395 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2591 3.0459 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4489 2.3984 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5668 1.5458 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6414 0.0343 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1627 1.4057 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8817 -4.0698 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4045 -2.4098 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 52 1 0 0 0 0
3 20 1 0 0 0 0
3 53 1 0 0 0 0
4 23 1 0 0 0 0
4 30 1 0 0 0 0
5 22 1 0 0 0 0
5 57 1 0 0 0 0
6 24 1 0 0 0 0
6 60 1 0 0 0 0
7 25 1 0 0 0 0
7 63 1 0 0 0 0
8 26 1 0 0 0 0
8 64 1 0 0 0 0
9 27 1 0 0 0 0
9 65 1 0 0 0 0
10 29 1 0 0 0 0
10 66 1 0 0 0 0
11 31 1 0 0 0 0
11 67 1 0 0 0 0
12 33 1 0 0 0 0
12 68 1 0 0 0 0
13 34 1 0 0 0 0
13 69 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 28 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 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 31 1 0 0 0 0
26 49 1 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 32 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
30 33 1 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
32 34 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1
4.3 InChIKey
JARYYMUOCXVXNK-CSLFJTBJSA-N
4.4 Canonical SMILES
C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)CO
4.5 Isomeric SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO
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)
