3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-3.1571 2.6799 -2.3747 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.0820 3.2209 -0.4141 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6608 4.2832 -1.6613 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1542 2.2118 -2.1020 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4690 -0.1937 -1.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9596 3.4910 0.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2157 2.5431 1.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5286 0.4611 0.1646 N 0 0 2 0 0 0 0 0 0 0 0 0
0.9336 0.4936 0.1376 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0291 -0.6673 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9760 -1.9873 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4546 1.1312 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0768 1.7187 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 1.2740 1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0505 -3.2393 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0004 -2.0356 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9767 1.1395 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4791 1.9581 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7485 -3.2114 -1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2752 -2.5508 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4211 -4.4132 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6623 -1.5643 2.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4939 2.3959 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7504 1.7295 1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7800 2.6054 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 -4.3571 -2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2115 -2.5947 2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4894 -5.5588 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 -1.6083 3.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0362 1.9390 1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0511 2.3769 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1873 -5.5308 -2.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8732 -2.1233 3.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7295 -0.3616 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8981 3.0733 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6832 0.6451 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0591 -1.5394 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9662 0.4741 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3422 -1.7103 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2957 -0.7036 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9852 1.5513 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9868 2.5541 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3469 -0.5157 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0774 -0.4955 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4838 -0.7701 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0134 -2.0549 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 2.1785 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0719 0.5867 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5231 2.5907 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0101 1.7440 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5046 1.1188 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9389 0.9261 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2627 2.3524 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2587 1.5695 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 1.7772 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2644 -2.3221 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5874 -2.9052 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1248 -4.4500 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6727 -1.1628 2.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9722 1.4160 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3635 -4.3370 -3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2062 -2.9900 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -6.4728 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3356 -1.2404 4.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2458 1.7661 3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0440 2.5337 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 -6.4231 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6029 -2.1555 4.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4635 1.5615 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3197 -2.3263 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5983 -2.6269 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2910 -0.8482 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9861 1.1074 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8117 2.0965 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9599 4.1400 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 35 1 0 0 0 0
5 17 1 0 0 0 0
5 34 1 0 0 0 0
6 42 1 0 0 0 0
6 75 1 0 0 0 0
7 42 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 46 1 0 0 0 0
12 17 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 18 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 26 1 0 0 0 0
19 56 1 0 0 0 0
20 27 1 0 0 0 0
20 57 1 0 0 0 0
21 28 2 0 0 0 0
21 58 1 0 0 0 0
22 29 2 0 0 0 0
22 59 1 0 0 0 0
23 25 1 0 0 0 0
24 30 2 0 0 0 0
24 60 1 0 0 0 0
25 31 2 0 0 0 0
25 35 1 0 0 0 0
26 32 2 0 0 0 0
26 61 1 0 0 0 0
27 33 2 0 0 0 0
27 62 1 0 0 0 0
28 32 1 0 0 0 0
28 63 1 0 0 0 0
29 33 1 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
34 36 1 0 0 0 0
34 37 2 0 0 0 0
36 38 2 0 0 0 0
36 69 1 0 0 0 0
37 39 1 0 0 0 0
37 70 1 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
39 40 2 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
41 42 1 0 0 0 0
41 73 1 0 0 0 0
41 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[(3R)-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]phenyl]acetic acid
4.2 InChl
InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1
4.3 InChlKey
ZLJZDYOBXVOTSA-XMMPIXPASA-N
4.4 Canonical SMILES
CC(CCOC1=CC=CC(=C1)CC(=O)O)N(CC2=C(C(=CC=C2)C(F)(F)F)Cl)CC(C3=CC=CC=C3)C4=CC=CC=C4
4.5 lsomeric SMILES
C[C@H](CCOC1=CC=CC(=C1)CC(=O)O)N(CC2=C(C(=CC=C2)C(F)(F)F)Cl)CC(C3=CC=CC=C3)C4=CC=CC=C4
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
