3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
-0.3502 -1.7594 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7010 1.4425 -0.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 -1.9688 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1384 1.6049 0.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2585 -2.5037 -0.7242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2921 0.1961 -2.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1587 -0.2922 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5449 0.8588 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3019 -0.1880 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0742 2.1143 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 -1.6178 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 0.7827 -1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8313 1.0676 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2174 2.2187 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2808 -3.0236 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9363 1.4394 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6833 -2.9890 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9739 2.2145 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7486 -1.8759 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1185 2.2790 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7895 -1.0769 1.3463 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6096 3.0206 -0.4134 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3265 -3.1969 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3027 -3.8172 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 0.4019 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7883 1.9027 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7213 1.1489 1.8701 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6301 3.1962 0.9914 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1719 -3.9584 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6373 -2.7627 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 3.2464 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9272 2.2185 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2797 -1.0946 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2824 -2.8215 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7265 -1.6027 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2017 1.7710 2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8214 3.3173 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 2.2443 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 11 2 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
M ISO 4 21 2 22 2 27 2 28 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
bis(2-methoxyethyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
4.2 InChI
InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3/i3D,4D,5D,6D
4.3 InChIKey
HSUIVCLOAAJSRE-LNFUJOGGSA-N
4.4 Canonical SMILES
COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC
4.5 Isomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)OCCOC)C(=O)OCCOC)[2H])[2H]
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)
