3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-5.7864 3.5457 1.9122 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.4422 2.4631 -0.2535 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5098 -1.3422 -0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0887 -0.6692 -0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7607 0.6089 -0.3891 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0341 0.1429 -2.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6588 -0.1967 -1.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6369 -0.4743 -3.6324 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4178 -2.2805 1.7485 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0909 -1.1441 1.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9421 1.7342 1.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7982 -1.7884 2.4819 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5537 3.2879 -0.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2420 -2.0643 -0.2097 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3013 -0.6476 -0.4158 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0543 -0.6849 -1.9241 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1427 -1.3020 0.3405 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4697 -0.4772 0.4874 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3434 -0.1708 -2.2689 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7311 -1.2949 0.7649 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8664 -0.4089 1.2780 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0422 0.8298 0.3992 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6997 1.5285 0.1708 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4095 -0.8277 -1.3920 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3102 -1.1731 1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8303 2.6996 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7321 -0.6561 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5727 0.0606 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 -1.9524 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5216 -0.8504 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6326 1.3944 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5314 -0.4925 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6374 1.7667 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5711 0.8360 1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3530 0.4072 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2075 -1.6960 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0693 -2.3707 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0469 -0.0955 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 0.9211 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0478 -1.8348 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6935 -0.1277 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4921 0.5370 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2896 1.9133 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4864 -1.8951 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2190 -1.6690 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3339 -0.1243 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5149 3.4643 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 2.3680 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 1.0590 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5356 -0.1505 -3.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 -1.8206 2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7928 -0.5506 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5478 2.0054 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6028 -1.3476 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9475 2.5939 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7906 -2.8106 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7665 -2.9144 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2586 -1.2165 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3518 1.1261 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 31 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 16 1 0 0 0 0
6 49 1 0 0 0 0
7 24 1 0 0 0 0
7 27 1 0 0 0 0
8 19 1 0 0 0 0
8 50 1 0 0 0 0
9 20 1 0 0 0 0
9 51 1 0 0 0 0
10 21 1 0 0 0 0
10 52 1 0 0 0 0
11 22 1 0 0 0 0
11 53 1 0 0 0 0
12 25 1 0 0 0 0
12 54 1 0 0 0 0
13 26 1 0 0 0 0
13 55 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 57 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 25 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 56 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
34 59 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C20H25BrClNO11/c21-6-1-2-7-11(12(6)22)8(3-23-7)31-19-17(30)15(28)18(10(5-25)33-19)34-20-16(29)14(27)13(26)9(4-24)32-20/h1-3,9-10,13-20,23-30H,4-5H2/t9-,10-,13-,14+,15-,16-,17-,18-,19-,20+/m1/s1
4.3 InChIKey
TXCDHJGGJYHESA-OIHNOWRXSA-N
4.4 Canonical SMILES
C1=CC(=C(C2=C1NC=C2OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)Cl)Br
4.5 Isomeric SMILES
C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)Cl)Br
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)
