3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
-0.8124 1.0535 1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9165 1.3607 1.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 1.3739 1.6448 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1422 0.1064 4.4794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9570 -0.4395 4.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2074 1.4704 2.3365 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7449 0.3802 -0.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 0.8405 -1.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2086 2.7190 -1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5815 -0.2483 -0.8512 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8949 3.7188 0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 -0.1398 -4.6111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -4.7880 1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2615 -5.1847 0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0956 0.9966 2.2401 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8283 0.0894 3.2303 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2667 0.5628 3.4381 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9801 0.7807 2.1009 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1176 1.6230 1.1485 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1548 1.6699 -0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6467 1.5877 -0.6444 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2314 0.9419 0.6695 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3064 0.4809 1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2729 2.0526 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7307 1.7201 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8296 2.6470 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4371 0.7633 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5947 2.7731 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0072 0.8609 -2.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1644 2.8693 -1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8730 1.9134 -2.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6813 -0.1622 -3.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 -1.2097 -1.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7541 -1.2278 -3.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3422 -2.2535 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6969 -3.0399 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8844 -2.4528 -1.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1747 -4.0259 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7562 -3.4386 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 -4.2252 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4537 -4.5202 1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 2.0170 2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8294 -0.9470 2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2941 1.4726 4.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2311 -0.1883 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9871 2.6391 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 2.5918 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2783 -0.1522 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2415 -0.5178 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9101 0.4266 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2152 1.7402 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1316 3.1269 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3982 3.6500 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7458 2.3028 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1249 1.0242 4.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9602 -1.2591 3.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9967 2.3344 2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7019 0.4697 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2624 0.7431 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8388 3.6856 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3259 2.0043 -3.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6161 3.3455 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5076 4.3664 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5013 -1.9977 -3.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6631 -2.8426 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1817 -1.8454 -2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7096 -3.5817 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0579 -5.1776 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 -3.5094 2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5731 -5.2163 2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2737 -4.7202 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 55 1 0 0 0 0
5 17 1 0 0 0 0
5 56 1 0 0 0 0
6 18 1 0 0 0 0
6 57 1 0 0 0 0
7 20 1 0 0 0 0
7 58 1 0 0 0 0
8 21 1 0 0 0 0
8 59 1 0 0 0 0
9 26 1 0 0 0 0
9 62 1 0 0 0 0
10 27 1 0 0 0 0
10 33 1 0 0 0 0
11 28 1 0 0 0 0
11 63 1 0 0 0 0
12 32 2 0 0 0 0
13 38 1 0 0 0 0
13 41 1 0 0 0 0
14 40 1 0 0 0 0
14 68 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 25 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 31 2 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 64 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 65 1 0 0 0 0
37 39 2 0 0 0 0
37 66 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
39 67 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
8-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
4.2 InChI
InChI=1S/C27H30O14/c1-37-17-6-11(2-4-13(17)29)16-7-15(31)12-3-5-14(30)19(23(12)40-16)24-22(34)21(33)20(32)18(41-24)8-38-26-25(35)27(36,9-28)10-39-26/h2-7,18,20-22,24-26,28-30,32-36H,8-10H2,1H3/t18-,20-,21+,22-,24+,25+,26-,27-/m1/s1
4.3 InChIKey
PBJNFLDMFZTUMU-RYKANLFKSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3)O)C4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)O
4.5 Isomeric SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)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)
