3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
2.6730 0.2661 -0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 -2.0029 0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7742 0.4527 -0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2290 2.8879 -0.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4260 -1.7416 0.9214 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0241 2.4617 -0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7220 -2.9487 -1.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9744 -1.4070 0.9907 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7128 -2.6862 -2.4845 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1451 5.2530 0.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4881 0.5293 0.1072 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6803 1.6073 -0.6155 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7987 -0.8323 0.0175 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2136 1.5705 -0.1797 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3193 -0.7320 0.3890 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3640 2.5588 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3870 -2.1206 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3553 -2.3673 0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8280 -2.4695 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5014 -2.4621 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5719 -1.1421 1.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8575 -2.5628 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9123 -1.8959 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4510 -2.0176 1.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1953 -0.3276 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1825 1.1431 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8382 -0.7888 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8381 -2.2132 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3276 1.8874 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0246 1.7716 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3151 3.2703 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0121 3.1545 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1572 3.9038 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6657 0.8093 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 1.4534 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9159 -1.2501 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1146 1.8171 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2269 -0.4875 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6926 3.5910 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3768 2.3314 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6499 0.1870 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8708 3.5233 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9561 -2.5903 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9810 -2.7937 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2807 -3.2793 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3982 -0.5248 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7336 1.5465 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8641 -2.6407 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5923 -1.6417 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8001 -1.8389 3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5925 -0.1089 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2157 -1.8691 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2373 1.4071 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 1.1956 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2138 3.8427 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1103 3.6428 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0195 5.6094 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 41 1 0 0 0 0
4 12 1 0 0 0 0
4 42 1 0 0 0 0
5 13 1 0 0 0 0
5 43 1 0 0 0 0
6 16 1 0 0 0 0
6 47 1 0 0 0 0
7 22 1 0 0 0 0
7 28 1 0 0 0 0
8 21 1 0 0 0 0
8 52 1 0 0 0 0
9 28 2 0 0 0 0
10 33 1 0 0 0 0
10 57 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
23 24 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3Z,5S)-5-hydroxy-4-(4-hydroxyphenyl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1-benzoxocin-2-one
4.2 InChI
InChI=1S/C23H24O10/c24-10-18-20(28)21(29)22(30)23(33-18)31-14-6-3-12-7-16(26)15(9-19(27)32-17(12)8-14)11-1-4-13(25)5-2-11/h1-6,8-9,16,18,20-26,28-30H,7,10H2/b15-9-/t16-,18+,20+,21-,22+,23+/m0/s1
4.3 InChIKey
BFKUDGRBSUJNLA-LRYVSMNUSA-N
4.4 Canonical SMILES
C1C(C(=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O)O
4.5 Isomeric SMILES
C1[C@@H](/C(=C\C(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C4=CC=C(C=C4)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)
