3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
64 66 0 0 0 0 0 0 0999 V2000
2.0618 0.4476 -0.9953 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0345 -1.4141 -0.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5452 0.7484 3.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8071 0.6866 1.6023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2098 -3.0074 -0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3075 2.3499 -0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5845 2.0184 -1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6756 -2.8030 -0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1346 0.9545 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2076 -1.7947 1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4468 3.5109 -1.7691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8688 -1.3636 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7743 -0.3511 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9935 -1.1597 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 -0.4220 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1580 0.5227 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 0.6646 2.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 1.5382 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9183 -0.1332 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -1.9997 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9536 0.0531 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3564 1.6092 2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0641 -0.7870 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1394 -1.8133 -1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3807 0.2923 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7980 -0.8250 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 2.5567 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3110 1.2514 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1457 -0.9832 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1623 -0.6116 -2.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9191 1.1282 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6587 1.0933 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0760 -0.0240 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6224 -2.1693 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8221 -1.8264 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8770 2.4208 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1533 3.4886 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7419 -3.8473 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 -1.4274 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4241 -2.3612 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4404 2.3983 2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2237 -2.4706 -2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3321 2.1504 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1776 3.3587 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3313 3.0635 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1233 -0.9061 -2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0004 -1.2276 -3.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2187 0.4272 -2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1290 -0.1375 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7257 -1.2801 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 1.5148 3.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3581 0.2322 2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4433 -3.4799 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1295 -2.2142 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7017 -2.1296 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4203 -3.0935 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9665 2.3085 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1832 2.6961 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5262 4.3839 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8819 3.5596 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6589 3.4224 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 -4.1285 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9785 -3.5566 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2942 -4.7132 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 25 1 0 0 0 0
2 15 1 0 0 0 0
2 50 1 0 0 0 0
3 17 1 0 0 0 0
3 51 1 0 0 0 0
4 19 1 0 0 0 0
4 52 1 0 0 0 0
5 20 1 0 0 0 0
5 53 1 0 0 0 0
6 31 1 0 0 0 0
6 37 1 0 0 0 0
7 32 1 0 0 0 0
7 58 1 0 0 0 0
8 35 1 0 0 0 0
8 38 1 0 0 0 0
9 31 2 0 0 0 0
10 35 2 0 0 0 0
11 36 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 16 2 0 0 0 0
16 18 1 0 0 0 0
17 22 1 0 0 0 0
18 22 2 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 31 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 30 1 0 0 0 0
24 42 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 35 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 32 2 0 0 0 0
28 36 1 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
32 33 1 0 0 0 0
33 49 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
36 57 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 3-[[3-(2-formyl-3-hydroxy-6-methoxycarbonyl-5-methylphenoxy)-2,6-dihydroxy-4-methylphenyl]methyl]-2,4-dihydroxy-6-methylbenzoate
4.2 InChI
InChI=1S/C27H26O11/c1-11-6-17(29)14(22(32)20(11)26(34)36-4)9-15-18(30)8-13(3)24(23(15)33)38-25-16(10-28)19(31)7-12(2)21(25)27(35)37-5/h6-8,10,29-33H,9H2,1-5H3
4.3 InChIKey
ZVZLEPSUAFGEJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1C(=O)OC)O)CC2=C(C=C(C(=C2O)OC3=C(C(=CC(=C3C=O)O)C)C(=O)OC)C)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)
