3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
7.4651 1.5682 -0.0769 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4113 2.9212 -0.4344 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 2.0070 1.3208 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2266 1.1091 -0.6372 F 0 0 0 0 0 0 0 0 0 0 0 0
-10.1304 0.2828 -0.1632 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.4493 2.3025 0.2385 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.1153 1.4144 -1.7181 F 0 0 0 0 0 0 0 0 0 0 0 0
11.3667 0.7582 -0.0461 F 0 0 0 0 0 0 0 0 0 0 0 0
10.3682 2.2588 -1.2525 F 0 0 0 0 0 0 0 0 0 0 0 0
10.3720 2.4361 0.9149 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3892 -1.6675 0.2998 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0171 -1.8516 -2.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9417 -2.3080 0.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3332 -0.0101 0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5774 -0.9824 0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8921 -0.5531 0.0934 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1579 1.5647 -0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3065 -0.3908 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3848 0.8749 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9920 -0.9491 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7714 0.6063 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6173 1.3734 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4606 -1.1579 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6930 -0.6594 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1621 1.7130 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0283 -1.7262 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0892 1.1398 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3395 -1.8200 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7589 -1.8478 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3236 -1.6930 1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0541 -1.8807 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0701 -1.7540 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2118 -1.9116 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0590 -0.8539 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2389 -1.9485 -3.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5445 -1.1497 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7326 0.0234 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5594 0.4796 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9744 0.7553 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2311 1.5263 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1649 -1.6469 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3556 -0.1506 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6912 2.3582 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4142 -2.1468 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5807 -1.2719 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8184 -1.6537 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6410 -1.9552 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 -1.7349 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5969 -2.9262 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9394 -1.9616 -4.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 -2.8880 -3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 -1.0714 -3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9042 0.9075 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
1 39 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 27 1 0 0 0 0
6 27 1 0 0 0 0
7 27 1 0 0 0 0
8 40 1 0 0 0 0
9 40 1 0 0 0 0
10 40 1 0 0 0 0
11 20 1 0 0 0 0
11 26 1 0 0 0 0
12 28 1 0 0 0 0
12 35 1 0 0 0 0
13 36 2 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 53 1 0 0 0 0
15 16 1 0 0 0 0
15 37 2 0 0 0 0
16 39 2 0 0 0 0
17 38 3 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
21 27 1 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
26 28 2 0 0 0 0
26 30 1 0 0 0 0
28 31 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
30 32 2 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
32 48 1 0 0 0 0
33 34 2 0 0 0 0
33 49 1 0 0 0 0
34 36 1 0 0 0 0
34 38 1 0 0 0 0
35 50 1 0 0 0 0
35 51 1 0 0 0 0
35 52 1 0 0 0 0
39 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
4.2 InChl
InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)/b13-6+
4.3 InChlKey
HQFNFOOGGLSBBT-AWNIVKPZSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=C(C#N)C(=O)NC2=NN=C(S2)C(F)(F)F)OCC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)NC2=NN=C(S2)C(F)(F)F)OCC3=C(C=C(C=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
