3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-0.5820 -0.9366 -1.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8413 1.2883 -0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 -1.8420 -2.7031 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6580 0.5158 0.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4745 -2.4749 1.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4772 -3.0308 0.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5349 -1.4006 -0.5275 N 1 0 0 0 0 0 0 0 0 0 0 0
-2.8683 -0.3318 -1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2820 -1.0740 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6622 1.0802 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3207 -0.1893 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9404 1.1324 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6106 -0.9099 -2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6101 -2.4126 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2795 2.2132 -1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6815 -0.6445 2.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8272 2.3241 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9734 -2.8709 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 3.4137 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0079 -1.9956 2.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4357 3.4685 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 2.4058 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9019 -1.8550 -0.6364 C 1 0 1 0 0 0 0 0 0 0 0 0
0.6320 -1.4329 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8246 -0.7060 -1.0493 C 1 0 0 0 0 0 0 0 0 0 0 0
2.4829 1.8818 1.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5554 3.2562 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0330 3.2053 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8574 0.4165 -0.0328 C 1 0 0 0 0 0 0 0 0 0 0 0
3.3809 -2.4943 0.6593 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.7057 -0.3285 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 -1.9303 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2952 -0.2974 -2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 -3.0907 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0736 2.1764 -2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7149 0.0195 2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0340 2.3827 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2341 -3.9165 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8637 4.3175 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2942 -2.3752 3.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3390 4.4144 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 -2.6388 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5294 -0.2924 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8551 -1.0616 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 -1.0235 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1357 2.6916 2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3641 1.4625 2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7141 1.1002 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 4.1335 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7089 3.5958 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6351 2.6624 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8910 4.2008 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8671 2.7602 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3619 3.3388 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8138 -2.9171 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 24 1 0 0 0 0
2 22 1 0 0 0 0
2 29 1 0 0 0 0
3 24 2 0 0 0 0
4 29 2 0 0 0 0
5 30 1 0 0 0 0
5 55 1 0 0 0 0
6 30 2 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 30 1 0 0 0 0
23 42 1 0 0 0 0
25 29 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
M ISO 5 7 15 23 13 25 13 29 13 30 13
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-[(2-methylpropan-2-yl)oxy]-4-oxo(1,2,3,4-13C4)butanoic acid
4.2 InChI
InChI=1S/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m0/s1/i12+1,19+1,20+1,21+1,24+1
4.3 InChIKey
FODJWPHPWBKDON-LJRMHOJXSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 Isomeric SMILES
CC(C)(C)O[13C](=O)[13CH2][13C@@H]([13C](=O)O)[15NH]C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
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)
