3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-0.5450 6.2240 0.6377 I 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 1.2602 0.5780 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0808 -0.5052 1.7662 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 2.2659 -2.8514 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2588 -3.2492 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8962 -2.6351 -2.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 -2.6471 -0.5252 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1934 -1.0680 -0.3854 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 0.3984 -0.9077 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2908 -2.4433 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8392 -1.0204 0.1804 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8598 -2.4906 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7509 -2.9952 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8473 -0.3605 1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4770 1.0280 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7771 0.2691 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8486 0.9690 0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 -2.4328 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8753 -1.9006 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0839 -0.5286 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7469 -2.8022 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1674 -0.0568 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8302 -2.3304 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0404 -0.9578 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 1.7044 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4722 2.6210 -1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7692 2.0889 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0823 3.9154 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3791 3.3831 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0358 4.2965 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1972 -0.4265 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6229 -3.3697 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4425 -1.6037 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 -4.0727 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0363 -2.4611 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4018 -0.9781 2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8379 -0.2478 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7916 -1.6204 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5662 1.4377 2.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8256 1.7056 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7853 0.1809 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1940 0.8689 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5487 0.4349 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2414 1.9840 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9413 -3.4508 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5930 -3.8740 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5100 -3.0314 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8130 0.0735 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0021 1.3910 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1810 4.6109 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3429 3.6573 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 22 1 0 0 0 0
3 24 1 0 0 0 0
4 26 1 0 0 0 0
5 10 1 0 0 0 0
5 45 1 0 0 0 0
6 18 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 38 1 0 0 0 0
9 20 1 0 0 0 0
9 25 1 0 0 0 0
9 48 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
4.2 InChl
InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1
4.3 InChlKey
BSMCAPRUBJMWDF-KRWDZBQOSA-N
4.4 Canonical SMILES
C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
4.5 lsomeric SMILES
C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
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
