3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-1.9422 0.6852 0.6197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 -0.0216 0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0370 0.3876 -1.5082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 0.8406 -1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3419 2.2201 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 2.1956 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0226 3.4074 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7664 3.3586 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3087 4.5705 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0858 4.5461 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 1.0221 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7921 0.9711 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7162 -0.4578 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1480 -1.2278 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 -1.7128 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 -1.4514 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 -0.3437 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5893 -2.2083 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9951 -2.8538 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0538 -2.6555 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7553 -1.4845 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2628 -3.4123 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2615 -2.7395 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4951 -3.6360 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1090 3.4434 0.1038 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8533 3.3532 0.1787 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8385 5.4953 0.6171 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6415 5.4516 0.6532 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2381 -1.8076 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8200 -0.6915 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3724 0.6313 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 -2.0407 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6106 -3.8308 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0132 -2.8296 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7414 -1.3956 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8278 -4.1756 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8631 -3.6277 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 -4.5735 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 10 2 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
17 21 2 0 0 0 0
17 31 1 0 0 0 0
18 22 2 0 0 0 0
18 32 1 0 0 0 0
19 23 2 0 0 0 0
19 33 1 0 0 0 0
20 24 2 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
M ISO 4 25 2 26 2 27 2 28 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
diphenyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
4.2 InChI
InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H/i7D,8D,13D,14D
4.3 InChIKey
DWNAQMUDCDVSLT-ZZRPVTOQSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3
4.5 Isomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)OC2=CC=CC=C2)C(=O)OC3=CC=CC=C3)[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)
