3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
61 66 0 0 0 0 0 0 0999 V2000
1.2877 2.2094 -2.9963 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3949 1.1939 -2.1341 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.9250 0.2373 3.2385 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9836 3.0247 -0.3111 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1445 -2.6317 -0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5029 -0.2016 -0.6222 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8607 -1.4042 1.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1877 -0.5815 3.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7611 0.6999 -0.4554 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6259 -1.3410 0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5989 -0.1886 -1.6576 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9118 -3.8720 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2809 -4.1682 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4083 -5.0217 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9204 1.5834 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8605 1.0298 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8050 0.8571 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7936 -2.6292 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4404 1.1103 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3593 -1.3583 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0430 0.1332 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9753 -0.9018 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5415 -0.5983 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.3608 -1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9038 0.4199 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2062 0.2310 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6695 0.9211 -1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4195 -0.0196 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6627 -0.0616 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6687 0.8198 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9348 -0.6230 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8361 -0.7322 -1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5398 -0.9675 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6136 1.7154 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8468 1.2943 1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6304 -0.8492 2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7368 3.0855 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 2.6644 2.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9152 3.5599 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 -4.1270 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2855 -4.5957 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4829 -3.5080 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3620 -4.9393 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1697 -6.0239 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 1.7608 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5228 0.1409 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4951 -0.1225 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1644 1.4756 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 3.2291 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9605 -0.2398 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3447 -1.7775 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 0.2373 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2914 1.1109 -2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 -0.5349 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1819 0.2130 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2632 -0.9829 -2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5284 -1.4082 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6961 3.7978 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1094 3.0519 3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0111 4.6266 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3211 -1.5527 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 34 1 0 0 0 0
3 35 1 0 0 0 0
4 15 1 0 0 0 0
4 49 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 36 1 0 0 0 0
7 61 1 0 0 0 0
8 36 2 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
10 23 2 0 0 0 0
11 21 2 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 2 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 29 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 30 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 52 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 34 2 0 0 0 0
30 35 1 0 0 0 0
31 33 1 0 0 0 0
31 36 1 0 0 0 0
32 33 2 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
34 37 1 0 0 0 0
35 38 2 0 0 0 0
37 39 2 0 0 0 0
37 58 1 0 0 0 0
38 39 1 0 0 0 0
38 59 1 0 0 0 0
39 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylic acid
4.2 InChI
InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)
4.3 InChIKey
KZSKGLFYQAYZCO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)C5(CN(C5)C6=NC=CC(=C6)C(=O)O)O)Cl
4.5 Isomeric SMILES
-
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)
