3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-2.5822 -0.7162 0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8162 -2.7900 0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7831 -3.2944 1.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0234 -3.6769 -0.9466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7341 -1.5469 -2.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2087 0.9553 -1.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7727 -5.0985 0.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3466 -4.1697 -1.6210 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9755 -3.3926 0.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8978 0.8108 -0.1007 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1417 2.4476 1.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8229 4.4674 0.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6618 0.7656 0.7602 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6244 2.5117 -1.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0532 -2.0608 0.5557 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4841 -2.3592 -0.8815 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5399 -1.3582 -1.3503 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0963 0.0835 -1.0876 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5943 0.2499 0.3550 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6436 -3.6882 0.4036 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4351 -3.3712 -0.4572 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2813 -3.6153 0.5048 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9211 -2.9775 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2075 -3.0845 1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 1.6253 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9575 -3.1356 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6493 1.8641 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8174 2.6586 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1129 3.1320 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2807 3.9274 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9272 4.1687 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3193 3.3621 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1023 2.1871 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4398 1.0317 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5481 2.2697 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4351 1.4720 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0313 3.1456 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8053 1.5499 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4016 3.2238 -1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2886 2.4259 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 -2.2022 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 -2.3231 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5083 -1.5621 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3226 0.3711 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4145 0.0938 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 -2.3203 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0304 -4.6674 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2404 -4.0257 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 -2.7064 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6745 -3.5586 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 -2.0032 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9009 -2.0552 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2444 -3.6274 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7840 -3.7206 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8941 -1.3545 -3.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 0.7128 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9204 -5.4958 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1399 -3.9985 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9067 4.7394 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5290 5.1635 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8021 -3.0267 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5435 3.2761 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9011 0.1123 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 0.7897 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3541 3.7716 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7644 3.9099 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1498 0.2181 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7724 3.1682 -1.8792 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 54 1 0 0 0 0
5 17 1 0 0 0 0
5 55 1 0 0 0 0
6 18 1 0 0 0 0
6 56 1 0 0 0 0
7 20 1 0 0 0 0
7 57 1 0 0 0 0
8 21 1 0 0 0 0
8 58 1 0 0 0 0
9 26 1 0 0 0 0
9 61 1 0 0 0 0
10 27 1 0 0 0 0
10 34 1 0 0 0 0
11 28 1 0 0 0 0
11 62 1 0 0 0 0
12 32 2 0 0 0 0
13 38 1 0 0 0 0
13 67 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 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 25 1 0 0 0 0
19 45 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 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 52 1 0 0 0 0
26 53 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 59 1 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 63 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 64 1 0 0 0 0
37 39 2 0 0 0 0
37 65 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
39 66 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]-3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
4.2 InChI
InChI=1S/C26H28O14/c27-8-26(36)9-39-25(24(26)35)38-7-16-19(32)20(33)21(34)23(40-16)17-14(29)4-2-11-18(31)12(6-37-22(11)17)10-1-3-13(28)15(30)5-10/h1-6,16,19-21,23-25,27-30,32-36H,7-9H2/t16-,19-,20+,21-,23+,24+,25-,26-/m1/s1
4.3 InChIKey
UXSOWCXXXQKAGC-QOIVFALESA-N
4.4 Canonical SMILES
C1C(C(C(O1)OCC2C(C(C(C(O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)(CO)O
4.5 Isomeric SMILES
C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)(CO)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)
