3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-0.2621 0.2337 0.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6770 -2.3704 -0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6105 -1.9243 -0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9542 -0.1898 0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4880 0.7113 0.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5238 0.4042 -1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8210 -0.0216 -1.3555 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5700 -1.8365 0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6993 -1.0896 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1171 0.1452 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2223 1.2476 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8388 0.0104 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 -1.1581 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 1.3160 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4285 0.4552 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0261 1.6972 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1949 -0.7084 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8812 -2.3410 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0118 2.5161 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0019 0.3691 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5589 -0.6301 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3901 1.7754 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 0.6119 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2798 -0.0655 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2309 2.9606 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3627 -1.8455 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3812 -0.2729 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3485 2.2711 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5220 -2.5697 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4582 -3.1970 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0229 -2.2516 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7519 2.5166 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5223 2.6406 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3735 3.3948 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8661 2.7384 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4565 2.9656 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 3.0706 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8570 3.8453 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6338 -2.2678 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8506 -2.8055 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7037 -1.8145 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8935 -0.1599 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7870 0.6376 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6758 -1.1545 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7738 -0.3689 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 39 1 0 0 0 0
3 17 1 0 0 0 0
3 41 1 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 42 1 0 0 0 0
6 20 2 0 0 0 0
7 24 2 0 0 0 0
8 26 2 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 19 1 0 0 0 0
12 13 2 0 0 0 0
12 24 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 22 2 0 0 0 0
16 25 1 0 0 0 0
17 21 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 40 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate
4.2 InChI
InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3
4.3 InChIKey
YLOYKYXNDHOHHT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)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)
