3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-0.1470 3.3010 -1.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 3.1533 1.9205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8555 -2.4321 -0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9189 -2.2669 0.9543 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9707 -3.2639 1.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2242 -3.1732 -1.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2774 -2.1281 0.3040 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9060 -2.6265 -0.9015 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6094 1.5606 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 1.5002 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8612 0.7634 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9867 0.5594 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8623 -0.1598 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9132 -0.3684 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5327 0.7080 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6458 0.6319 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0085 -1.5011 -0.0590 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9806 -1.7765 -0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0279 2.4562 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 2.2958 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2930 1.6467 -0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4616 1.3550 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3697 2.4992 -1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 2.2232 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9141 -2.4835 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6314 -2.4738 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5794 -0.3199 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8281 0.3637 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6037 -0.4452 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9190 0.0727 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2139 0.0089 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 0.0125 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0038 -1.3722 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3259 -1.7182 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3352 1.6857 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 1.3061 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7104 3.1912 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 2.8365 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0491 -1.5231 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3445 -2.2121 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0152 -3.5192 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8303 -2.1970 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 3.8431 -2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 3.6163 2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1579 -3.0768 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 -2.7279 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 43 1 0 0 0 0
2 20 1 0 0 0 0
2 44 1 0 0 0 0
3 25 1 0 0 0 0
3 45 1 0 0 0 0
4 26 1 0 0 0 0
4 46 1 0 0 0 0
5 25 2 0 0 0 0
6 26 2 0 0 0 0
7 17 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 18 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 19 2 0 0 0 0
10 16 1 0 0 0 0
10 20 2 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 25 1 0 0 0 0
17 33 1 0 0 0 0
18 26 1 0 0 0 0
18 34 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 24 2 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-amino-3-[3-[5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]propanoic acid
4.2 InChI
InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/t13-,14-/m0/s1
4.3 InChIKey
OQALFHMKVSJFRR-KBPBESRZSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C=CC(=C2)CC(C(=O)O)N)O)O
4.5 Isomeric SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)C2=C(C=CC(=C2)C[C@@H](C(=O)O)N)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)
