3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
3.8939 -0.7339 -0.5186 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2072 -2.3644 1.3448 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5305 0.4068 0.7666 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8427 -0.1194 1.3314 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8013 -3.5257 -0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5460 -5.3326 -0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4066 -0.2501 -1.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4276 1.6555 -3.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 3.5024 -1.2222 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9541 -4.0332 1.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7520 0.3779 0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9359 3.3431 0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 4.2661 1.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5044 4.4617 0.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4631 -0.8407 -3.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4129 -1.7096 -1.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3233 -1.7168 0.3449 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4401 -3.0946 -0.3074 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5941 -4.1307 0.4327 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2828 -0.5584 -0.2615 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8626 -1.3430 0.5969 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1704 -3.6132 0.6518 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0012 -0.1674 -1.5516 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6279 1.2541 -1.9754 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8327 2.2400 -0.8245 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1156 1.7360 0.4357 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3408 -4.5804 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4116 2.6108 1.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7678 0.7014 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4707 0.1550 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9116 2.0828 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5710 0.9902 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4182 2.3743 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9150 1.1763 0.5320 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8057 2.5545 -0.1226 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1797 2.9243 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5730 3.2499 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1179 0.4050 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2456 0.1319 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0959 -0.0317 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3511 -0.5782 -1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2015 -0.7416 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3291 -1.0149 -0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3665 -2.1197 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8474 -1.7101 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1653 -3.0459 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 -4.3729 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7461 -1.4761 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 -1.2101 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 -3.4651 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7662 -0.8637 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5830 1.2866 -2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9043 2.3777 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0295 1.7432 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7806 -4.7105 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2490 -5.5565 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0835 3.6424 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9020 2.2163 2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4832 2.6130 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0623 -3.6181 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1187 -5.1312 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6167 -1.1783 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2845 1.0091 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3461 3.3983 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4631 -4.6622 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 -0.9139 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8784 2.5037 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0073 1.2856 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7065 2.5008 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4810 0.4594 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0098 0.1738 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8648 4.1781 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 4.7518 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9210 -1.0492 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6963 -0.4628 -3.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1599 -2.6578 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8374 -1.2605 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9309 -2.8223 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 29 1 0 0 0 0
5 18 1 0 0 0 0
5 60 1 0 0 0 0
6 19 1 0 0 0 0
6 61 1 0 0 0 0
7 23 1 0 0 0 0
7 62 1 0 0 0 0
8 24 1 0 0 0 0
8 63 1 0 0 0 0
9 25 1 0 0 0 0
9 64 1 0 0 0 0
10 27 1 0 0 0 0
10 65 1 0 0 0 0
11 32 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 72 1 0 0 0 0
13 36 1 0 0 0 0
13 73 1 0 0 0 0
14 37 2 0 0 0 0
15 41 1 0 0 0 0
15 75 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 27 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 66 1 0 0 0 0
31 36 1 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
33 36 2 0 0 0 0
33 37 1 0 0 0 0
34 35 1 0 0 0 0
34 38 1 0 0 0 0
34 68 1 0 0 0 0
35 37 1 0 0 0 0
35 69 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 70 1 0 0 0 0
40 42 2 0 0 0 0
40 71 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 74 1 0 0 0 0
44 76 1 0 0 0 0
44 77 1 0 0 0 0
44 78 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChI
InChI=1S/C28H34O16/c1-9-18(32)21(35)24(38)27(40-9)44-26-22(36)19(33)16(8-29)43-28(26)41-11-6-13(31)17-15(7-11)42-25(23(37)20(17)34)10-3-4-14(39-2)12(30)5-10/h3-7,9,16,18-19,21-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23-,24+,25+,26+,27-,28+/m0/s1
4.3 InChIKey
OWOPLXKZQIHNFD-KURXTFFSSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(C(C4=O)O)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O
4.5 Isomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)O[C@@H]([C@H](C4=O)O)C5=CC(=C(C=C5)OC)O)O)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)
