3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-6.5639 2.5604 -0.5898 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.2966 -2.6048 0.7917 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5362 -0.3193 1.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9369 0.1364 -1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1540 -3.0134 0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4611 1.8622 1.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1777 -1.0429 -0.4076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7284 4.2939 0.5396 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5376 0.8183 -0.1137 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4608 -0.5360 0.3922 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8704 -1.1230 0.6179 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6322 -1.4166 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7626 -1.1983 -0.6289 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1453 -1.1744 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6141 -1.9176 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4679 -0.2077 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0261 1.9056 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1553 -1.7117 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5999 -0.7269 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9867 -1.6939 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8405 0.0160 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2449 3.1974 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0240 -0.4951 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8746 -1.5392 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5462 0.7728 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9189 0.9965 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2474 -1.3156 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7695 -0.0478 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9208 5.5248 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 -0.5050 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7759 -2.1274 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8199 -2.4774 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 -1.2636 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3178 -1.8009 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 0.9667 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1456 -2.6669 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 0.3724 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9938 -0.3316 2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5307 -2.2741 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 0.7567 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3951 0.0797 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 3.1192 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3217 3.3287 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -2.5459 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9068 1.6147 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0585 -3.3373 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8402 0.1265 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5015 6.3298 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 5.5069 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9878 5.7165 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
3 11 1 0 0 0 0
3 38 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 18 1 0 0 0 0
5 46 1 0 0 0 0
6 17 2 0 0 0 0
7 18 2 0 0 0 0
8 22 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
16 21 2 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3S,4S)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[(2-methoxyacetyl)amino]pentanoic acid
4.2 InChI
InChI=1S/C20H21Cl2NO6/c1-29-10-17(24)23-16(18(25)19(26)20(27)28)6-11-2-4-12(5-3-11)13-7-14(21)9-15(22)8-13/h2-5,7-9,16,18-19,25-26H,6,10H2,1H3,(H,23,24)(H,27,28)/t16-,18-,19+/m0/s1
4.3 InChIKey
NTCBTNCWNRCBGX-YTQUADARSA-N
4.4 Canonical SMILES
COCC(=O)NC(CC1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl)C(C(C(=O)O)O)O
4.5 Isomeric SMILES
COCC(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl)[C@@H]([C@H](C(=O)O)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)
