3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 73 0 1 0 0 0 0 0999 V2000
-2.8984 2.1892 1.2479 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6405 -0.5794 -2.7629 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 -0.7003 1.2560 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7427 -0.7671 3.0126 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4927 -2.5043 2.5313 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 0.9971 0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5207 -2.0888 0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3170 -2.0120 1.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8558 -1.2427 2.2160 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1823 -2.5087 0.3566 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0414 3.2388 -0.3124 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3575 1.4966 -1.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3530 -2.7416 -0.2481 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1689 3.3615 -1.4829 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2442 3.6916 0.8303 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4823 4.7362 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4324 4.9530 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8629 2.2198 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7807 2.5813 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6635 2.2516 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0188 2.3205 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3968 0.2828 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5024 -0.0410 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4335 0.9330 1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4437 0.8471 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3410 -0.7479 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0720 -0.4891 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8327 0.9142 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3967 0.6832 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5023 -1.7657 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1710 -2.0833 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8762 0.1718 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0292 -0.3274 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4851 -0.8223 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0686 -1.0704 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1197 -2.1971 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9393 -2.2780 -2.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1634 -2.5055 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5689 -1.6068 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6562 -2.5867 -2.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3951 -2.7003 -1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2380 -1.5031 1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7173 3.3342 -2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8231 3.9509 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1101 5.5169 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4992 4.7982 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4220 5.1347 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 5.8350 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3674 1.2458 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5465 2.2976 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2692 1.6725 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4243 2.8816 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4319 3.0336 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6824 0.9085 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4902 0.3512 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5031 -1.0055 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7119 0.6200 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6985 1.9822 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 1.6545 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1665 0.8863 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1773 0.3901 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5401 -1.8433 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7470 -2.1929 -3.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0044 -2.6456 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4759 -2.7397 -3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 -2.9484 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5874 -1.7772 2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 28 1 0 0 0 0
2 33 1 0 0 0 0
3 42 1 0 0 0 0
4 42 1 0 0 0 0
5 42 1 0 0 0 0
6 20 1 0 0 0 0
6 25 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 36 1 0 0 0 0
8 42 1 0 0 0 0
9 39 1 0 0 0 0
9 67 1 0 0 0 0
10 39 2 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 21 2 0 0 0 0
12 29 1 0 0 0 0
13 30 2 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
16 17 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 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 2 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 32 2 0 0 0 0
29 33 2 0 0 0 0
30 31 1 0 0 0 0
31 36 1 0 0 0 0
31 37 2 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 39 1 0 0 0 0
35 62 1 0 0 0 0
36 38 2 0 0 0 0
37 40 1 0 0 0 0
37 63 1 0 0 0 0
38 41 1 0 0 0 0
38 64 1 0 0 0 0
40 41 2 0 0 0 0
40 65 1 0 0 0 0
41 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
4.2 InChl
InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18?
4.3 InChlKey
VYLOOGHLKSNNEK-JWTNVVGKSA-N
4.4 Canonical SMILES
C1CC1C2=C(C(=NO2)C3=CC=CC=C3OC(F)(F)F)COC4CC5CCC(C4)N5C6=NC7=C(C=C(C=C7S6)C(=O)O)F
4.5 lsomeric SMILES
C1C[C@H]2CC(C[C@@H]1N2C3=NC4=C(C=C(C=C4S3)C(=O)O)F)OCC5=C(ON=C5C6=CC=CC=C6OC(F)(F)F)C7CC7
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
