3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
5.2777 -1.6547 0.9508 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9566 -4.0300 -0.1526 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1855 2.3804 0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3408 -2.5767 0.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0871 -2.1409 1.6222 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5920 3.2170 -0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1018 -1.2160 -0.8957 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4396 -0.3956 0.7985 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 1.2033 -0.5133 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8339 -0.7238 -0.4349 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4906 -0.9924 -0.3877 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1596 3.2125 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 1.7209 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0981 0.9499 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2750 -0.4072 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 3.8896 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7751 3.7648 -1.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5320 -0.1405 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 1.5627 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1772 -1.3484 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4596 1.5901 1.3068 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1872 2.3555 1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 1.9572 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2610 2.5785 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1151 0.2463 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9215 0.0054 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3689 -1.8639 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3348 -1.7380 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0055 -0.4078 1.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 -2.7696 -1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3937 -2.6438 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3619 -0.4824 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9403 -3.1596 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2137 -1.9430 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1229 3.5635 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3477 3.5405 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6895 4.9772 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8824 3.6717 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8458 3.5413 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6541 4.8520 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 3.3254 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6681 1.6978 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0871 1.4616 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4408 3.3494 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6583 1.8215 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5076 1.8033 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5032 0.4009 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5672 -0.3952 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8179 -0.6181 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1691 0.9407 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6068 0.2274 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0187 -1.5698 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 -1.3447 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2726 -0.8804 2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2722 0.3808 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9044 -0.0132 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8545 -3.1708 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7938 -2.9466 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0606 1.9741 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5784 -2.6675 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8730 -2.4837 -2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0115 -1.2538 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 10 1 0 0 0 0
1 29 1 0 0 0 0
2 33 1 0 0 0 0
3 21 1 0 0 0 0
3 59 1 0 0 0 0
6 24 2 0 0 0 0
7 32 1 0 0 0 0
7 34 1 0 0 0 0
8 32 2 0 0 0 0
9 13 2 0 0 0 0
9 18 1 0 0 0 0
10 18 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 23 2 0 0 0 0
19 42 1 0 0 0 0
20 27 2 0 0 0 0
20 28 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
25 32 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
28 31 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 33 2 0 0 0 0
30 57 1 0 0 0 0
31 33 1 0 0 0 0
31 58 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate
4.2 InChI
InChI=1S/C23H28FN3O6S/c1-14(2)21-19(11-10-17(28)12-18(29)13-20(30)33-4)22(15-6-8-16(24)9-7-15)26-23(25-21)27(3)34(5,31)32/h6-11,14,18,29H,12-13H2,1-5H3/b11-10+/t18-/m1/s1
4.3 InChIKey
ULUNETUXUVEFLH-DOJUMQAQSA-N
4.4 Canonical SMILES
CC(C)C1=NC(=NC(=C1C=CC(=O)CC(CC(=O)OC)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
4.5 Isomeric SMILES
CC(C)C1=NC(=NC(=C1/C=C/C(=O)C[C@H](CC(=O)OC)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
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)
