3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
5.3475 -1.1065 0.7938 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8241 -2.9727 2.2599 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6986 -1.3773 1.0794 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7038 -3.4154 0.3212 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2179 1.6394 -1.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7138 0.7690 -1.9771 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3880 0.7139 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7262 1.8235 0.6434 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7632 2.8757 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 4.0862 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1835 4.1889 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6075 2.3755 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5130 2.1483 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9844 2.1344 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3886 1.2792 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3399 0.1743 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7957 1.6801 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2670 1.6661 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1727 1.4390 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2523 -1.1483 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 0.3342 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2818 -1.9490 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1796 -1.6111 -1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5094 0.9497 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8798 1.5401 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8414 -1.8454 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5510 -3.3724 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7971 -2.3251 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3438 -1.5804 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4323 -2.5399 1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5732 -1.7953 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6174 -2.2750 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9322 -2.5036 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7364 4.1417 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0081 4.5929 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2182 4.3262 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4828 4.7518 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 1.4534 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 2.3234 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2970 2.3137 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4855 1.5066 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 1.4924 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0577 -0.8752 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4614 -2.5460 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6805 2.4495 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9551 1.5244 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3522 1.6208 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6652 -3.9843 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8147 -3.4902 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3724 -3.7862 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6972 -2.5579 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3227 -1.2081 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6179 0.4385 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4469 -2.9167 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4912 -1.5926 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 33 1 0 0 0 0
3 33 1 0 0 0 0
4 33 1 0 0 0 0
5 15 2 0 0 0 0
6 24 1 0 0 0 0
6 53 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
14 18 2 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
16 20 1 0 0 0 0
16 21 2 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 25 1 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoic acid
4.2 InChl
InChI=1S/C25H22F3NO3S/c1-14-20(13-16-3-7-19(8-4-16)25(26,27)28)21(15(2)33-14)22(30)29-24(11-12-24)18-9-5-17(6-10-18)23(31)32/h3-10H,11-13H2,1-2H3,(H,29,30)(H,31,32)
4.3 InChlKey
QJZQFVRFJCGDKF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(S1)C)C(=O)NC2(CC2)C3=CC=C(C=C3)C(=O)O)CC4=CC=C(C=C4)C(F)(F)F
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
