3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-1.9813 1.3761 1.7822 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6359 0.7398 -0.2814 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6774 1.0396 0.4433 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2211 -2.3438 -0.4466 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2950 -0.5979 0.2783 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8606 -1.6022 1.5740 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3613 0.0098 -1.5732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 2.2594 0.8391 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0399 2.8323 -0.9187 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 -2.9352 -0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7343 -3.1733 -1.2509 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3570 2.9282 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6555 3.6471 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8031 3.2595 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2034 3.7139 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4136 1.5042 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1028 3.2310 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8821 3.5687 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9650 2.0536 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9896 1.0327 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9536 -0.3119 -0.2202 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6330 -1.0042 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0942 -1.2238 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0844 -1.4087 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9459 -1.2462 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1510 -2.0555 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2896 -1.8930 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 -2.2976 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7087 -3.3752 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8812 -3.9400 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8430 -3.7873 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5946 3.1234 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7165 4.7007 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3017 4.0553 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 2.4567 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2514 3.6822 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2994 4.7763 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5281 1.7779 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6698 4.3038 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8614 0.8409 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9742 1.5035 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 0.7312 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5895 -1.2183 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3376 -0.9503 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5248 -2.3398 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7909 -2.0607 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3359 -3.2781 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6508 -4.3957 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5770 -4.0977 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
4 23 1 0 0 0 0
5 23 1 0 0 0 0
6 23 1 0 0 0 0
7 21 1 0 0 0 0
7 42 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
8 38 1 0 0 0 0
9 18 1 0 0 0 0
9 19 2 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 31 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
17 18 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
29 30 2 0 0 0 0
29 47 1 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1,1,1-trifluoro-2-(4-pyrazol-1-ylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-1H-imidazol-2-yl]propan-2-ol
4.2 InChl
InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1
4.3 InChlKey
UJINBEQCDMOAHM-SFHVURJKSA-N
4.4 Canonical SMILES
C1CC1(CC2=CN=C(N2)CC(C3=CC=C(C=C3)N4C=CC=N4)(C(F)(F)F)O)C(F)(F)F
4.5 lsomeric SMILES
C1CC1(CC2=CN=C(N2)C[C@](C3=CC=C(C=C3)N4C=CC=N4)(C(F)(F)F)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
