3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-5.8415 -0.6473 0.3961 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4227 0.9958 0.1452 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9287 -0.3141 -1.5613 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8743 1.3014 1.7272 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6579 -1.1595 0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7936 -1.5168 -1.5595 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9093 -2.0973 0.7765 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6066 0.8549 0.3813 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8662 2.1284 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 0.3044 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5766 -0.2955 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3167 2.6406 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9426 3.3065 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3775 -0.2173 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4937 0.3648 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9464 -0.5192 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0585 -1.0821 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.7154 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 -0.1332 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3881 -0.6733 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2302 -2.2558 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7042 -0.2697 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6811 1.9115 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 3.5316 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5817 2.9186 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0453 1.9043 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1154 3.0365 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0926 4.1376 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1503 3.6878 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1564 -0.2768 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0566 0.7545 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1230 1.8344 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5903 0.0464 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8002 -0.9690 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1347 -1.1381 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3321 -0.1051 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9120 -3.0640 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 32 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 16 2 0 0 0 0
6 21 1 0 0 0 0
7 17 1 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol
4.2 InChl
InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3
4.3 InChlKey
VEVZCONIUDBCDC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(C1=CC=C(C=C1)OC(F)(F)F)(C2=CN=CN=C2)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
