3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
0.4156 0.0100 0.6461 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6557 2.4134 0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 2.4009 -0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6669 0.0165 0.5352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6993 0.0024 -1.6672 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8247 0.0302 1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7075 0.0177 -1.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6185 0.0006 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0072 -1.1953 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2818 -1.2048 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6959 0.0133 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9326 0.0110 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6256 -1.1964 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0030 1.2207 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2723 1.2112 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6214 1.2196 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6509 -1.1995 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1605 0.0011 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7226 -2.5041 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3309 0.0112 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6415 1.2165 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5802 -2.5170 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1409 0.0207 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0788 -2.1327 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0810 2.1605 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1985 -2.1329 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4511 -2.5999 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2372 -2.5956 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0332 -3.3518 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1660 2.1634 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 -2.6242 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 -2.6020 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2699 -3.3616 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6073 2.2725 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6758 2.2541 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9728 0.9378 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7953 0.0340 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 34 1 0 0 0 0
3 15 1 0 0 0 0
3 35 1 0 0 0 0
4 20 1 0 0 0 0
4 36 1 0 0 0 0
5 18 2 0 0 0 0
6 23 1 0 0 0 0
6 37 1 0 0 0 0
7 23 2 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
9 19 1 0 0 0 0
10 17 2 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
15 21 1 0 0 0 0
16 25 1 0 0 0 0
17 20 1 0 0 0 0
17 26 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoic acid
4.2 InChI
InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)
4.3 InChIKey
HEMSJKZDHNSSEW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)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)
