3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.9112 3.6401 2.2847 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4371 4.3825 0.3025 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7206 4.8227 2.0079 F 0 0 0 0 0 0 0 0 0 0 0 0
7.6529 -2.3288 1.9397 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5821 -0.0812 -1.7548 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5435 -3.7641 1.8899 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2823 1.9747 2.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7421 2.2755 -0.1660 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7557 0.4974 -0.7709 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0793 1.6442 -1.3913 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4787 -0.1040 -0.6465 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4259 1.1130 -0.6939 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2235 -1.4228 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9662 1.4297 -2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2511 0.0025 -1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5463 -1.9925 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 0.1488 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8583 1.1572 -1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5838 -2.0685 -1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 1.0907 -1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3555 -0.9966 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7185 -0.9443 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2298 -3.2075 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7325 2.6018 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2669 -3.2837 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9225 2.0426 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5901 -3.8530 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7401 -0.2167 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9535 3.8563 1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3970 -0.9876 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0670 -0.1591 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3809 -1.7014 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0510 -0.8727 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7080 -1.6440 1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1451 -3.0510 3.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -0.0355 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2822 0.9255 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1632 1.6796 -2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6369 2.2958 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5361 0.5913 -2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1947 2.8390 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2453 -1.4473 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 -1.6429 -2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0099 1.8654 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 -1.8528 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1546 -1.7835 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5480 -3.7863 -2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 2.9620 -2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1223 -4.7997 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4129 -0.9765 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3651 0.4236 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1199 -2.2808 2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0839 -0.8303 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0552 -2.9673 3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6421 -2.0772 3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4753 -3.6375 3.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 34 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 23 1 0 0 0 0
6 35 1 0 0 0 0
7 24 2 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 28 1 0 0 0 0
10 26 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 23 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
19 25 2 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 27 2 0 0 0 0
24 29 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
30 32 1 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 34 2 0 0 0 0
32 52 1 0 0 0 0
33 34 1 0 0 0 0
33 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]acetamide
4.2 InChl
InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1
4.3 InChlKey
FCNQMDSJHADDFT-WNSKOXEYSA-N
4.4 Canonical SMILES
CC(C(C1=CC(=CC=C1)OC)OC2=CC3=C(C=C2)N(N=C3)C4=CC=C(C=C4)F)NC(=O)C(F)(F)F
4.5 lsomeric SMILES
C[C@@H]([C@@H](C1=CC(=CC=C1)OC)OC2=CC3=C(C=C2)N(N=C3)C4=CC=C(C=C4)F)NC(=O)C(F)(F)F
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
