3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
3.0728 -3.3285 1.1132 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0690 -3.3424 -1.0555 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1878 -3.2577 0.0315 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9564 2.8399 -0.0221 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8714 1.1991 1.0728 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8647 1.1815 -1.0959 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1871 1.9903 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0495 2.0228 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1090 1.0659 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0574 2.9137 -0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3078 -0.2920 0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4984 -2.4181 1.1599 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 -2.3934 -1.2496 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 0.8481 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5065 -1.2793 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7766 0.7758 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5900 1.5091 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3199 -0.5461 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7348 -0.6185 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 1.6036 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 -2.7701 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0903 1.4817 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 3.1218 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4204 1.9210 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1208 0.7679 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4535 -0.5478 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6197 0.8999 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1089 -1.2151 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1329 -1.1912 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2387 -2.9421 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 2.5958 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 -1.0715 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 -1.1902 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9309 2.8806 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7100 4.1216 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3158 -0.7975 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3599 -0.7536 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8639 -1.2038 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3226 -0.2962 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7473 -3.9072 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
5 22 1 0 0 0 0
6 22 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 20 2 0 0 0 0
10 20 1 0 0 0 0
10 23 2 0 0 0 0
11 27 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 28 2 0 0 0 0
12 30 1 0 0 0 0
13 29 1 0 0 0 0
13 30 2 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
23 35 1 0 0 0 0
24 25 2 0 0 0 0
24 34 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
28 36 1 0 0 0 0
29 37 1 0 0 0 0
30 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
4.2 InChl
InChI=1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)/b13-6+
4.3 InChlKey
JFBAVWVBLRIWHM-AWNIVKPZSA-N
4.4 Canonical SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=NN(C=N2)C=C(C3=CN=CN=C3)C(=O)N
4.5 lsomeric SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=NN(C=N2)/C=C(\C3=CN=CN=C3)/C(=O)N
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
