3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
-8.6762 0.4184 -0.6414 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.6688 2.1929 0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7260 0.4376 0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5816 0.4441 -1.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9248 1.2311 1.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1816 -2.4621 0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3858 -1.3875 -1.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0549 1.1438 -0.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0698 1.2531 -1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9956 -0.9669 -0.9342 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8196 -0.9400 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4092 0.8746 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0982 0.4075 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4416 -0.0059 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8520 -1.8207 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1974 -0.0142 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1630 -1.3536 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4343 -1.4328 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1773 -0.2869 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2790 0.0083 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3428 -0.6586 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0196 -1.2602 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5329 0.4262 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8730 -0.4559 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3698 0.3808 1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4231 -0.6738 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7053 0.8211 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7134 -0.1694 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6238 0.7984 1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5575 3.0257 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3209 0.0249 -2.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2831 1.0635 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6532 -2.8739 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9615 -2.0451 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3351 -2.5067 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4174 -0.1978 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 0.6948 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0895 -0.3073 -1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3790 0.4106 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8802 -1.0526 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5618 0.3604 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6446 0.4425 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7457 1.0994 2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9468 4.0399 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0971 2.7329 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8337 3.0750 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8541 1.4655 2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0150 -1.0261 -2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6072 0.6888 -3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2642 0.1022 -3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7551 1.2241 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
1 9 2 0 0 0 0
1 10 2 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 14 1 0 0 0 0
4 23 1 0 0 0 0
4 31 1 0 0 0 0
5 27 1 0 0 0 0
5 47 1 0 0 0 0
6 22 2 0 0 0 0
7 26 2 0 0 0 0
8 51 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 26 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
24 40 1 0 0 0 0
25 29 2 0 0 0 0
25 41 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
30 44 1 0 0 0 0
30 45 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hydrogen sulfate
4.2 InChI
InChI=1S/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-12,24H,13H2,1-2H3,(H,25,26,27)/b7-3+,8-4+
4.3 InChIKey
NEJVQQBBTRFOHB-FCXRPNKRSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)OS(=O)(=O)O)OC)O
4.5 Isomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)OS(=O)(=O)O)OC)O
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)
