3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-2.7258 -2.1835 2.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3829 -3.1281 0.9532 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0194 -2.4265 -1.6966 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1008 -0.6988 -0.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9129 1.4223 1.1590 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7515 1.6292 0.6601 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 -1.5918 0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3293 -1.2077 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6704 0.0762 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5160 -2.1690 -0.2497 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8948 1.2691 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5953 2.2277 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8057 0.3291 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6602 1.6263 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1211 3.5308 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3039 -2.5464 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 2.9263 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8942 3.8622 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0943 -1.7716 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0789 -1.0642 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2703 -1.1210 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4926 -0.4551 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7275 -0.8970 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3825 0.6000 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8845 -0.2663 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5394 1.2304 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7904 0.7974 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2556 -1.7099 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7703 -1.0175 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3253 -3.1000 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6485 -0.2966 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4576 2.0847 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0878 0.9148 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2004 -1.0176 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 4.2602 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2224 3.2078 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4976 4.8664 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9184 -0.5319 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2707 -2.4418 2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3852 -1.6896 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8027 -1.7273 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4305 0.9855 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4597 2.0620 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9723 -1.4416 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6865 0.9942 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 39 1 0 0 0 0
2 16 2 0 0 0 0
3 19 2 0 0 0 0
4 25 1 0 0 0 0
4 44 1 0 0 0 0
5 27 1 0 0 0 0
5 45 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
4.2 InChI
InChI=1S/C20H18N2O5/c23-17-7-5-12(9-18(17)24)6-8-19(25)22-16(20(26)27)10-13-11-21-15-4-2-1-3-14(13)15/h1-9,11,16,21,23-24H,10H2,(H,22,25)(H,26,27)/b8-6+
4.3 InChIKey
XITPERBRJNUFSB-SOFGYWHQSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C=CC3=CC(=C(C=C3)O)O
4.5 Isomeric SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)/C=C/C3=CC(=C(C=C3)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)
