3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-4.8582 -0.6115 -1.5943 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3132 -1.5646 0.3001 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1994 -2.6495 -1.2198 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4978 2.4267 2.2320 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1100 3.1578 0.9694 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5668 2.2011 2.8614 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 0.3149 1.8299 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6857 -2.5141 0.1972 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7815 -1.5342 0.3472 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5478 -3.3059 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8785 0.6242 -0.4688 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2548 1.8374 -0.4045 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 3.1239 -0.8054 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6788 -1.2202 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0394 -0.9206 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7920 0.7900 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6341 0.0201 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8816 -1.6905 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9948 0.3197 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5134 -2.0129 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3263 -1.4237 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7453 2.1158 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8883 -3.5653 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0591 -2.4689 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7777 -1.3610 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0864 -0.0635 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 2.0296 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6915 1.0718 -2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4964 1.2489 -2.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2934 2.3624 -2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 3.2623 -1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2985 0.3917 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9194 -2.6556 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 0.9199 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2691 -4.5662 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5722 -3.4109 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8607 -1.3703 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2337 0.3376 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5519 2.5013 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2840 0.1956 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1801 0.5206 -3.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2297 2.5197 -2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4272 4.1459 -1.2497 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 26 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 12 1 0 0 0 0
11 26 1 0 0 0 0
11 38 1 0 0 0 0
12 27 1 0 0 0 0
12 39 1 0 0 0 0
13 27 1 0 0 0 0
13 31 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 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
23 35 1 0 0 0 0
24 25 2 0 0 0 0
24 36 1 0 0 0 0
25 26 1 0 0 0 0
25 37 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 40 1 0 0 0 0
29 30 2 0 0 0 0
29 41 1 0 0 0 0
30 31 1 0 0 0 0
30 42 1 0 0 0 0
31 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-2-ylprop-2-enehydrazide
4.2 InChl
InChI=1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31)/b6-4-
4.3 InChlKey
OPAKEJZFFCECPN-XQRVVYSFSA-N
4.4 Canonical SMILES
C1=CC=NC(=C1)NNC(=O)C=CN2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
4.5 lsomeric SMILES
C1=CC=NC(=C1)NNC(=O)/C=C\N2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)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
