3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 60 0 0 0 0 0 0 0999 V2000
0.1270 0.7652 -0.2817 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1307 1.8285 -1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4671 -0.5243 -0.5942 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0694 2.4068 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4462 2.0472 0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7194 -2.5810 -0.8832 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0340 -1.0717 0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6030 -3.8093 0.2227 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1199 -2.1229 -0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1925 -0.2348 0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6709 1.3849 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0984 1.6491 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9857 0.5850 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3210 0.8323 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 2.9607 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7505 0.5095 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7690 2.1439 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8817 3.2081 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0418 -0.2586 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6248 0.0298 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8951 0.7673 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5299 -1.5578 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8038 -1.6156 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2366 0.4941 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8714 -1.8312 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7248 -0.8052 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9926 -2.5071 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4004 2.4810 -1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5237 2.8923 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0450 -3.3049 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8503 0.0242 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6294 -4.7855 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5922 0.6401 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1519 2.2948 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 -0.4254 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8660 3.7994 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 0.7361 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2235 4.2325 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3094 -0.2057 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1606 -0.0191 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0330 -1.8763 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 -1.8086 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8507 1.3322 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2539 -2.8431 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4759 2.6581 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1591 1.5429 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8701 3.3125 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5677 3.0442 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9586 2.4714 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0899 3.8617 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7680 -3.8186 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4165 -2.6416 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4055 -4.0546 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8594 -0.3683 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5123 0.4424 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9267 0.7854 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1893 -5.7763 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0192 -4.7157 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4321 -4.6508 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
4 17 1 0 0 0 0
4 28 1 0 0 0 0
5 21 1 0 0 0 0
5 29 1 0 0 0 0
6 22 1 0 0 0 0
6 30 1 0 0 0 0
7 26 1 0 0 0 0
7 31 1 0 0 0 0
8 27 1 0 0 0 0
8 32 1 0 0 0 0
9 27 2 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
23 27 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetate
4.2 InChI
InChI=1S/C22H27NO8S/c1-27-16-11-20(29-3)17(21(12-16)30-4)8-9-32(25,26)14-15-6-7-19(28-2)18(10-15)23-13-22(24)31-5/h6-12,23H,13-14H2,1-5H3/b9-8+
4.3 InChIKey
XQGFPRPZKFBYNA-CMDGGOBGSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)NCC(=O)OC
4.5 Isomeric SMILES
COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)NCC(=O)OC
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)
