3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
7.8099 2.0801 -0.0831 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5743 -3.3689 -3.0738 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6141 -3.4924 -2.3309 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1010 -4.8453 -1.5670 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5751 -0.7521 3.5243 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8453 -2.9011 3.3343 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3572 -1.5488 2.5668 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.6560 -0.7226 -1.5188 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.9980 -1.2534 0.5618 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.5187 0.7285 -0.1484 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2937 1.8553 -1.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0439 -1.1442 0.4868 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6328 1.0575 1.2321 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9367 0.7389 1.2992 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 0.3312 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6699 1.0307 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6612 -0.6731 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6924 0.0641 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0583 0.7773 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0019 1.5649 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3134 2.2643 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9795 2.5315 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3201 -0.7141 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9827 -1.5965 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 -1.6781 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9631 -2.5607 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0556 0.2374 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6224 -2.6016 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1893 0.2384 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8832 2.9715 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9947 1.6400 2.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3075 -3.5468 -1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 -1.7212 2.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5446 -0.2354 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3624 2.7475 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8844 2.1001 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2158 3.1883 -1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2596 1.8931 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5909 2.9816 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1129 2.3339 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0626 3.0287 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 3.4939 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 0.0082 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4665 -1.5606 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9744 -0.1075 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3872 -3.3529 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6822 3.8825 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4529 3.1146 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6204 2.6302 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7223 1.7308 3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1768 0.9859 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9958 -1.1913 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 1.7556 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8208 3.6925 -2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6518 1.3870 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2439 3.3303 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 40 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
4 32 1 0 0 0 0
5 33 1 0 0 0 0
6 33 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
9 34 1 0 0 0 0
10 34 1 0 0 0 0
11 20 1 0 0 0 0
11 30 1 0 0 0 0
12 18 1 0 0 0 0
12 52 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 31 1 0 0 0 0
14 29 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
19 27 2 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 28 2 0 0 0 0
25 33 1 0 0 0 0
26 28 1 0 0 0 0
26 32 1 0 0 0 0
27 29 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 34 1 0 0 0 0
30 35 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 53 1 0 0 0 0
37 39 2 0 0 0 0
37 54 1 0 0 0 0
38 40 2 0 0 0 0
38 55 1 0 0 0 0
39 40 1 0 0 0 0
39 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methoxy]-6-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
4.2 InChl
InChI=1S/C26H16ClF9N2O2/c1-38-19(11-21(37-38)26(34,35)36)18-6-7-20(40-12-13-2-4-17(27)5-3-13)22(23(18)39)14-8-15(24(28,29)30)10-16(9-14)25(31,32)33/h2-11,39H,12H2,1H3
4.3 InChlKey
CKLCWLSEYDDTCN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=CC(=N1)C(F)(F)F)C2=C(C(=C(C=C2)OCC3=CC=C(C=C3)Cl)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)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
