3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 0 0 0 0 0 0999 V2000
-5.4153 -3.1912 0.5251 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7753 -1.5461 0.1105 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9357 -1.7947 2.1007 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 -0.0095 -2.5174 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7403 0.3718 0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4493 5.8089 2.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7163 3.5698 1.8705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1104 -1.2825 0.3527 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 -1.4965 -0.8488 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1539 -0.3731 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8211 -0.6091 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 0.6322 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2359 1.4909 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2262 -1.1865 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3255 -2.5772 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5862 0.8242 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4785 -0.9948 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0138 2.6774 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6584 0.0106 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4066 1.1441 -1.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3531 -0.7205 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0377 3.5171 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6449 1.9839 -2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1058 -3.7106 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6250 -1.8643 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8668 3.1705 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2755 4.7856 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 -1.0775 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5247 -1.5475 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2161 4.6254 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 -0.7483 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1353 -2.7832 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3006 -0.2735 -3.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9341 -1.1849 1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1454 -3.2199 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5445 -2.4208 1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3980 0.3326 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9277 -1.2404 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0943 -1.9726 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4108 -2.6110 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 -2.7402 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7447 1.6027 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6562 2.9510 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6255 0.1763 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 1.7847 -3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1940 -3.7397 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 -3.6074 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2176 -4.6716 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6905 3.8158 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8721 -2.4464 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 5.1827 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6982 5.5397 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4640 0.0143 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5859 -1.4878 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4617 0.2188 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8316 -3.4159 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0190 -1.2433 -4.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3362 -0.3670 -3.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1936 0.4652 -4.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2458 -0.5623 2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6206 -4.1822 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3308 -2.7608 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0575 5.7045 2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 33 1 0 0 0 0
5 21 2 0 0 0 0
6 30 1 0 0 0 0
6 63 1 0 0 0 0
7 30 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 21 1 0 0 0 0
9 28 1 0 0 0 0
9 50 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
13 20 2 0 0 0 0
14 17 2 0 0 0 0
14 39 1 0 0 0 0
15 24 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 2 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
18 22 2 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
26 49 1 0 0 0 0
27 30 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
31 34 1 0 0 0 0
31 55 1 0 0 0 0
32 35 2 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 36 2 0 0 0 0
34 60 1 0 0 0 0
35 36 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
4.2 InChl
InChI=1S/C27H27F3N2O4/c1-3-32(26(35)31-16-18-7-5-4-6-8-18)17-20-15-21(27(28,29)30)10-11-22(20)23-13-19(14-25(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,31,35)(H,33,34)
4.3 InChlKey
OPXIRFWNLBDKQB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC1=C(C=CC(=C1)C(F)(F)F)C2=C(C=CC(=C2)CC(=O)O)OC)C(=O)NCC3=CC=CC=C3
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
