3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 60 0 0 0 0 0 0 0999 V2000
-1.7434 0.2879 -1.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 -0.2900 0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6332 4.3024 0.1418 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 -0.7751 2.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 -3.0256 -0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5895 -4.3938 -0.6247 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2774 1.2299 1.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7221 1.5692 0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7206 -3.4324 -2.8277 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0621 1.6773 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9712 1.9981 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 0.4229 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1171 0.9904 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9005 1.2900 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8074 3.3056 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0642 2.5974 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7644 0.4334 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2102 3.6052 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6194 -0.7466 1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9922 -0.7512 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4747 -0.7256 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5827 -0.5119 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1452 2.9374 -2.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3295 -1.9056 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0152 1.6727 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8367 -1.5738 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6559 -2.0525 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2572 -1.8950 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9101 -3.1145 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 -2.8752 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4679 -1.3485 2.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9331 0.8506 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0384 -2.3054 -2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 2.5524 2.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6045 1.5947 2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7784 2.4991 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 4.6251 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1991 -0.7292 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0244 2.3559 -3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1293 2.7268 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1276 3.9968 -2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1604 -2.8180 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1548 1.9115 -1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8741 1.5464 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2555 2.5236 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6926 -3.7093 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5849 -0.8074 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7316 -0.9632 3.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8692 -2.2815 3.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3129 -0.6552 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 5.1369 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6978 -1.6691 2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8549 -1.4381 -3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6748 -3.7377 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0851 -4.4237 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9274 2.7168 3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2641 3.2924 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5940 2.6509 2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 47 1 0 0 0 0
3 15 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 28 1 0 0 0 0
5 54 1 0 0 0 0
6 29 1 0 0 0 0
6 55 1 0 0 0 0
7 32 1 0 0 0 0
7 34 1 0 0 0 0
8 32 2 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 17 1 0 0 0 0
12 19 2 0 0 0 0
13 14 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
16 18 2 0 0 0 0
16 23 1 0 0 0 0
17 21 2 0 0 0 0
17 25 1 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 27 1 0 0 0 0
21 28 1 0 0 0 0
21 38 1 0 0 0 0
22 26 1 0 0 0 0
22 32 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 28 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
27 33 1 0 0 0 0
29 30 1 0 0 0 0
30 46 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
33 53 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 2-[3-[(2,4-dihydroxy-6-methylphenyl)methyl]-2,4-dihydroxy-6-methylphenoxy]-3-formyl-4-hydroxy-6-methylbenzoate
4.2 InChI
InChI=1S/C25H24O9/c1-11-5-14(27)8-20(30)15(11)9-16-18(28)7-13(3)23(22(16)31)34-24-17(10-26)19(29)6-12(2)21(24)25(32)33-4/h5-8,10,27-31H,9H2,1-4H3
4.3 InChIKey
BBNMTMBYBHRRIA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1CC2=C(C=C(C(=C2O)OC3=C(C(=CC(=C3C=O)O)C)C(=O)OC)C)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)
