3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-5.5585 -0.4630 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6017 1.8376 0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4315 -2.1444 0.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7328 2.4684 -0.4101 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4708 0.2069 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3678 -0.2808 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 0.4375 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 1.1402 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 -0.5178 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9510 -0.9477 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7387 0.9189 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2189 -0.2357 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3251 -1.1691 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 0.9957 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 -1.3390 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5880 -1.1147 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2342 1.2201 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0984 0.1648 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1739 -1.1778 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2367 1.4709 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0029 2.0439 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6430 -1.5604 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2957 -1.6915 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6930 -2.0679 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2219 1.8375 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8181 -2.3373 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1709 0.3327 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5109 1.5466 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0309 -0.6546 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7666 -2.1918 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2459 -1.2443 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9091 -2.9558 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7009 2.4409 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 28 1 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 14 2 0 0 0 0
6 15 1 0 0 0 0
7 9 2 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
10 13 2 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
18 27 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]benzene-1,3-diol
4.2 InChI
InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+
4.3 InChIKey
PHMHDRYYFAYWEG-NSCUHMNNSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)O)O)O
4.5 Isomeric SMILES
COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O)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)
