3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-0.4996 2.6768 -0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 0.8156 -1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2060 4.4168 -0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3469 5.3599 1.6288 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8832 1.5190 -0.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5109 3.6225 1.5714 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0933 -2.3242 0.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8663 0.5739 -0.9775 O 0 3 0 0 0 0 0 0 0 0 0 0
-5.5554 -3.7717 0.9654 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5663 -2.6503 2.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1334 -2.2684 -2.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1857 -2.8267 0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 3.5942 0.2323 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0046 4.4772 0.5635 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8213 2.4705 -0.7297 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1967 3.6247 0.9793 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5592 1.7467 -0.2609 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4430 4.4756 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6391 -0.1715 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 0.1202 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2128 -1.3442 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9097 -0.8312 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 -2.0937 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1986 -1.7314 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3707 -0.5306 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6428 1.3486 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 -3.0041 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2745 -1.6055 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 1.5450 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7673 -2.7478 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0112 -1.8190 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7252 -2.0115 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0643 -2.3793 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3503 -2.1867 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8769 -2.4670 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6684 -2.5369 3.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8278 -1.0855 -2.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6591 3.1895 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7513 5.0963 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 2.8635 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0104 3.0778 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 1.2120 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7325 4.9911 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2905 5.2123 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 4.7773 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5601 4.8204 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0135 1.1472 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2957 4.1826 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9972 2.1038 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0114 -3.9518 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3406 -1.4179 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4583 2.4172 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6109 -1.6087 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0492 -1.9232 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4861 -3.5035 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3712 -2.9803 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 -1.5091 3.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2347 -2.7884 4.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8480 -3.2592 3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4476 -1.3239 -3.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4770 -0.7312 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1169 -0.3024 -2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 45 1 0 0 0 0
4 14 1 0 0 0 0
4 46 1 0 0 0 0
5 15 1 0 0 0 0
5 47 1 0 0 0 0
6 18 1 0 0 0 0
6 48 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 25 2 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 55 1 0 0 0 0
10 33 1 0 0 0 0
10 36 1 0 0 0 0
11 34 1 0 0 0 0
11 37 1 0 0 0 0
12 35 1 0 0 0 0
12 56 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 26 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 27 2 0 0 0 0
24 31 2 0 0 0 0
24 32 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 49 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
31 34 1 0 0 0 0
31 53 1 0 0 0 0
32 33 2 0 0 0 0
32 54 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
M CHG 1 8 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[3-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
4.2 InChI
InChI=1S/C25H24O12/c1-32-15-5-10(6-16(33-2)19(15)28)23-24(37-25-22(31)21(30)20(29)17(9-26)36-25)12-3-4-34-13-7-11(27)8-14(35-23)18(12)13/h3-8,17,20-22,25-26,28-31H,9H2,1-2H3/p+1/t17-,20-,21+,22-,25+/m1/s1
4.3 InChIKey
MQBZYHDAWXXFLB-FHBCLOHASA-O
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=[OH+])C=C4O2)OC=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
4.5 Isomeric SMILES
-
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)
