3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-4.0916 3.5404 -1.4289 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0680 2.8237 2.4670 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.0087 -2.1673 -0.1893 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5666 -2.6443 -1.7911 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1971 -4.3769 0.8352 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3067 -3.7991 0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6761 4.2745 0.3623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1770 -2.0192 0.3582 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8842 -1.1758 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5138 -0.7136 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 0.0400 -1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1033 0.6036 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2074 1.0660 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0418 -2.4341 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3867 -1.4044 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 0.2140 -2.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5599 1.2365 1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5478 2.2753 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8463 -0.7662 1.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 1.4325 -2.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4363 0.5410 2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7325 2.4528 -1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -2.0754 0.1927 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3214 -1.0913 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2783 -2.3083 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8832 0.3388 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1325 -3.4853 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8062 0.8487 1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5551 1.1501 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1502 2.4713 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4012 2.1701 1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0733 2.9814 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6774 -1.3238 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6478 -3.2535 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6731 -2.7673 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7099 -2.4117 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 -0.5695 -3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2617 2.2491 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6720 3.0840 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5310 -1.2848 2.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0510 1.5961 -3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8091 1.0184 3.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2096 3.3952 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8308 -1.8323 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1458 -1.3744 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4092 -1.1587 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 -1.8289 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2880 0.2160 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3927 0.7456 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5775 -5.2705 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2506 4.6797 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 31 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 25 2 0 0 0 0
5 27 1 0 0 0 0
5 50 1 0 0 0 0
6 27 2 0 0 0 0
7 32 1 0 0 0 0
7 51 1 0 0 0 0
8 23 1 0 0 0 0
8 25 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
28 31 1 0 0 0 0
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 49 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
4.2 InChI
InChI=1S/C24H19Br2NO5/c25-19-9-13(10-20(26)22(19)28)11-21(23(29)30)27-24(31)32-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,18,21,28H,11-12H2,(H,27,31)(H,29,30)/t21-/m1/s1
4.3 InChIKey
DGAVNNURVZYVLW-OAQYLSRUSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CC(=C(C(=C4)Br)O)Br)C(=O)O
4.5 Isomeric SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CC(=C(C(=C4)Br)O)Br)C(=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)
