3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 54 0 0 0 0 0 0 0999 V2000
-1.1933 0.3303 -2.1752 S 0 0 0 0 0 0 0 0 0 0 0 0
6.8704 -0.8297 0.4965 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5564 1.2337 1.1310 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3548 0.6935 -0.9769 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2604 -1.0431 -0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6105 -1.6806 -0.3601 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3758 -2.2346 0.3659 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7353 -3.3211 1.1575 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7996 2.9433 -1.5801 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 1.7651 0.2156 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5281 -1.1858 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9431 -2.5221 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7164 -0.8477 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9484 -1.9490 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8980 -0.7420 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -2.9780 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 -2.7940 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 -1.3365 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7081 -2.3901 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0967 -1.4302 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0874 0.3416 -1.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2457 -3.5129 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3258 -1.9790 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 1.7307 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4015 -3.0013 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8791 3.8185 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5173 3.0593 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6616 -0.0237 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2259 5.1679 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4946 3.6662 1.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1222 0.2754 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1980 5.7558 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8391 5.0200 1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 -3.5745 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5559 -2.8381 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0525 -0.6361 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1481 0.5558 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 0.0426 -2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 1.2782 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3159 -4.3086 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2399 -1.5998 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3714 -3.4069 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 3.1556 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5144 -0.3420 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0810 0.8913 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5041 5.7368 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2172 3.1030 2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4608 6.8054 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8266 5.5047 2.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 24 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 31 1 0 0 0 0
5 18 1 0 0 0 0
5 28 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 24 1 0 0 0 0
9 26 1 0 0 0 0
9 43 1 0 0 0 0
10 24 2 0 0 0 0
10 27 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 22 2 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
27 30 2 0 0 0 0
28 31 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 32 1 0 0 0 0
29 46 1 0 0 0 0
30 33 1 0 0 0 0
30 47 1 0 0 0 0
32 33 2 0 0 0 0
32 48 1 0 0 0 0
33 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
16-(1H-benzimidazol-2-ylsulfanyl)-14-methyl-13-(2,2,2-trifluoroethoxy)-1,8,10-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,11,13,15-heptaene
4.2 InChl
InChI=1S/C23H16F3N5OS/c1-13-18(32-12-23(24,25)26)10-11-30-19(13)20(31-17-9-5-4-8-16(17)29-22(30)31)33-21-27-14-6-2-3-7-15(14)28-21/h2-11H,12H2,1H3,(H,27,28)
4.3 InChlKey
BJRFQGDDNNBKOB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CN2C1=C(N3C2=NC4=CC=CC=C43)SC5=NC6=CC=CC=C6N5)OCC(F)(F)F
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
