3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-0.3748 0.0533 1.0333 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1346 0.2305 2.4985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9593 2.0106 -1.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5626 -1.4613 -0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8365 -0.9493 -2.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4787 0.0209 0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9551 0.0530 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2665 1.1687 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 -1.1846 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6364 0.6289 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5829 -0.8148 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5377 0.1362 2.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2378 2.5374 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0511 -2.5156 1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9723 1.4615 -1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8527 -1.7812 -1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 3.3760 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3227 -3.4890 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9391 2.8434 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7189 -3.1254 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7089 0.1126 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9231 0.0523 0.2166 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4544 1.4681 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3960 -0.8322 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6975 0.0731 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3894 1.0808 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3545 -0.6931 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9626 2.9529 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 -2.8007 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2565 1.0653 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1616 -1.5163 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5609 4.4538 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2285 -4.5410 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1990 3.5162 -2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9255 -3.9009 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2720 -0.3701 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9945 -0.0546 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1222 2.1112 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5486 1.4752 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3158 2.9121 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8795 -2.0168 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 21 2 0 0 0 0
3 23 1 0 0 0 0
3 40 1 0 0 0 0
4 24 1 0 0 0 0
4 41 1 0 0 0 0
5 24 2 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 17 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
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid
4.2 InChI
InChI=1S/C18H17NO5/c20-9-16(17(21)22)19-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16,20H,9-10H2,(H,19,23)(H,21,22)/t16-/m0/s1
4.3 InChIKey
JZTKZVJMSCONAK-INIZCTEOSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CO)C(=O)O
4.5 Isomeric SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CO)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)
