3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
67 68 0 0 0 0 0 0 0999 V2000
-0.7130 0.2302 0.6908 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2325 -3.3352 -0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4519 2.7568 0.3736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7425 3.4502 0.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6169 0.9797 -1.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7175 -2.8532 0.9384 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3729 -1.2994 -0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6143 1.7907 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4033 -1.9409 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1023 0.9668 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 -0.8610 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8398 2.6422 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 -3.3396 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9419 0.0654 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6925 0.5263 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3307 3.4256 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0237 -4.3779 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5974 1.3432 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1471 -1.2421 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6447 0.5605 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9878 1.0011 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5530 -0.2521 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 -2.0546 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 2.6348 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5703 4.2431 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7582 -1.5596 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7318 -5.7619 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2164 0.8443 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1881 2.2927 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0932 3.1097 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5015 -1.7661 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0572 -4.0895 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5259 1.8695 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8580 1.1339 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8089 2.4476 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3305 -1.9520 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6001 -1.6848 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7953 1.6528 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9213 0.3854 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 -0.9114 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3499 -1.1108 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6429 1.9916 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5884 3.3361 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2286 -3.3283 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9678 -3.6163 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5392 4.0956 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5632 2.7348 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9512 -4.4111 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2182 -4.0918 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4766 1.5792 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8039 0.3244 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3648 4.9661 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9034 4.7961 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3917 3.5971 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1329 -2.1370 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 -5.7686 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6439 -6.4877 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5349 -6.0935 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2583 4.1151 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0773 4.3031 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 -4.2405 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4885 -3.6531 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3843 -5.0813 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 -3.1996 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5459 1.6158 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5095 0.9801 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4574 2.4020 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 28 1 0 0 0 0
2 23 1 0 0 0 0
2 32 1 0 0 0 0
3 29 1 0 0 0 0
3 33 1 0 0 0 0
4 24 1 0 0 0 0
4 60 1 0 0 0 0
5 28 2 0 0 0 0
6 31 1 0 0 0 0
6 64 1 0 0 0 0
7 31 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 25 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 27 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 24 1 0 0 0 0
18 28 1 0 0 0 0
19 23 1 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 50 1 0 0 0 0
21 29 2 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
23 26 2 0 0 0 0
24 30 2 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
29 30 1 0 0 0 0
30 59 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid
4.2 InChI
InChI=1S/C26H34O7/c1-5-7-9-11-17-13-19(31-3)15-21(27)23(17)26(30)33-20-14-18(12-10-8-6-2)24(25(28)29)22(16-20)32-4/h13-16,27H,5-12H2,1-4H3,(H,28,29)
4.3 InChIKey
BSTCIRYEMDTNQT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)OC)C(=O)O)CCCCC
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)
