3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-2.9789 3.1239 0.8443 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2359 2.4837 -1.0901 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3646 2.8230 -0.8041 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2022 -3.0449 0.4330 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2360 -1.1414 0.6211 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.4934 -1.7824 -1.3131 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3595 0.9162 -0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -0.1085 -2.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0181 -1.6058 0.3162 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0367 0.6502 0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8316 -2.8222 -0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4247 0.1588 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4474 0.8699 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1025 0.8047 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8670 -1.0826 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6684 0.2491 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6233 -1.1730 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8444 -1.7936 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 2.2965 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9972 0.8410 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1725 -1.7464 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7559 0.3269 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6272 1.2836 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7745 0.6981 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1445 0.2557 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0159 1.2121 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 0.6237 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9475 -0.5169 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9996 -0.6195 -3.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4238 -0.3917 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3321 -1.7884 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5798 0.1805 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2362 1.7930 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4740 0.7912 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8364 -1.7429 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9784 -2.8317 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0803 1.7206 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7784 -0.1163 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4933 1.5669 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7078 1.5801 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3521 -0.9244 -4.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5372 -1.5159 -2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 0.1524 -3.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9930 -1.5449 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
4 21 1 0 0 0 0
5 21 1 0 0 0 0
6 21 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
8 22 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 44 1 0 0 0 0
10 30 2 0 0 0 0
11 31 3 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 37 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
27 28 2 0 0 0 0
27 40 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
29 43 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-cyanoprop-2-enoic acid
4.2 InChl
InChI=1S/C20H13F6NO4/c1-30-17-7-11(6-13(9-27)18(28)29)2-5-16(17)31-10-12-3-4-14(19(21,22)23)8-15(12)20(24,25)26/h2-8H,10H2,1H3,(H,28,29)/b13-6+
4.3 InChlKey
JRWKJGIKIBTXMV-AWNIVKPZSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=C(C#N)C(=O)O)OCC2=C(C=C(C=C2)C(F)(F)F)C(F)(F)F
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)O)OCC2=C(C=C(C=C2)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
