3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
2.8603 2.7620 -0.9557 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0150 -2.6169 3.7161 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0571 -3.0393 3.2099 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2768 -1.0282 2.9847 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9801 0.2444 -0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1400 -1.0761 -0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2234 -1.6125 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1619 -0.2221 -2.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3409 2.0292 -2.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6387 2.9975 0.4955 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2182 4.8888 1.2881 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0378 -0.9200 -2.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6794 2.7219 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7810 -1.8878 0.5384 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7892 1.6454 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7040 -1.0799 -3.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9224 -2.1421 -2.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7645 0.3462 -2.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1925 3.9181 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7770 -0.8289 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5823 2.1268 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 1.5643 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6646 0.4348 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 -2.4491 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8041 0.2255 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6714 0.7591 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 2.8315 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5465 3.9815 1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8657 4.3033 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5349 -2.6623 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 1.2058 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8218 -2.9862 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9797 -2.7551 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 -3.1816 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9574 -2.3424 2.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2962 -3.2745 -1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1567 -3.4878 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7283 1.0821 -1.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3504 -0.4759 -2.8191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8403 -1.2630 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1523 -1.9531 -2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0569 -0.2064 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8613 -1.2069 -4.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4413 -3.0696 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8854 -2.0700 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1268 -2.2365 -3.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1490 1.2416 -2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6937 0.4991 -2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0175 0.2851 -3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0487 0.6458 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1381 -0.4471 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5918 0.5560 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9766 0.1827 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3817 2.8800 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9783 4.8986 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8277 4.7926 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9074 -3.5998 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5909 -3.6502 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8106 -2.5447 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6334 -2.6129 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 -3.3547 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6196 -3.5146 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 -3.8901 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5478 -1.5507 -2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1992 0.0507 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2066 -0.1670 -3.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 31 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 35 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 20 2 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 38 2 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
10 29 1 0 0 0 0
11 19 1 0 0 0 0
11 29 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
13 19 2 0 0 0 0
13 22 1 0 0 0 0
14 24 1 0 0 0 0
14 32 1 0 0 0 0
14 40 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
15 27 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 28 1 0 0 0 0
21 26 2 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 30 1 0 0 0 0
24 33 2 0 0 0 0
25 26 1 0 0 0 0
25 31 2 0 0 0 0
26 53 1 0 0 0 0
27 28 2 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
30 34 2 0 0 0 0
30 35 1 0 0 0 0
31 38 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 36 1 0 0 0 0
33 60 1 0 0 0 0
34 37 1 0 0 0 0
34 61 1 0 0 0 0
36 37 2 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
4.2 InChl
InChI=1S/C28H27F3N2O5S/c1-16(18-8-6-7-9-19(18)28(29,30)31)38-22-13-23(39-24(22)25(34)36-5)33-15-32-20-11-10-17(12-21(20)33)14-37-26(35)27(2,3)4/h6-13,15-16H,14H2,1-5H3/t16-/m1/s1
4.3 InChlKey
GRURDDMIJOOZMT-MRXNPFEDSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)COC(=O)C(C)(C)C)C(=O)OC
4.5 lsomeric SMILES
C[C@H](C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)COC(=O)C(C)(C)C)C(=O)OC
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
