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
-3.1265 4.7382 -0.9943 I 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 2.3007 -0.1537 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4108 1.1015 -1.4014 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6403 1.8119 2.7767 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1075 -3.4840 -1.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 -2.3730 2.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4095 -2.4404 0.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4357 -1.9704 0.6217 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3164 0.8178 1.0682 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 -2.5872 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3850 -1.4513 -0.2631 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0485 -2.1064 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7525 -3.2472 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9904 -0.8549 -1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 0.2197 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3922 -0.9268 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0600 -0.3146 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 -2.0636 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4953 -1.2093 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 0.1821 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 -1.8199 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3864 0.9626 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5588 -1.0394 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4650 0.3520 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3189 1.6962 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6503 2.1778 1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3000 2.0854 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 3.0485 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6880 2.9562 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6573 3.4377 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8380 -0.6667 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4362 -2.7122 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0404 -1.0478 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 -4.3191 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1361 -3.0446 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2035 -0.4217 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4836 -1.6245 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0280 -2.3417 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5212 1.0872 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5140 0.5616 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1618 -1.3658 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8899 -0.1476 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7306 0.4959 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6791 -1.0715 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4631 -4.1811 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6577 -2.9032 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3986 -1.5144 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0952 0.4065 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0268 1.7170 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3840 3.4115 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6872 3.2436 -2.2401 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-piperidin-2-ylazetidin-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
4.3 InChlKey
BSMCAPRUBJMWDF-UHFFFAOYSA-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
-
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
