3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
0.5415 1.4090 2.8781 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.2318 2.1896 -2.7700 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.9902 2.0852 0.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7607 -1.9357 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1274 0.2749 1.5576 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3217 -1.5934 -0.6773 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5274 -2.2206 0.5698 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3165 0.6927 -0.6124 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 -2.6521 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4721 -1.2480 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3808 -2.8267 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0777 -3.1706 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5212 -0.2277 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 -0.9509 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9175 1.0896 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2157 0.3664 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2648 1.3866 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 1.7372 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9820 1.0408 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1271 1.4030 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 1.7306 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4604 1.0523 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1702 1.3801 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2805 0.3336 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6174 0.0271 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1221 -1.3730 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 -3.3250 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4428 -2.2682 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1571 -3.8824 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 -2.4799 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5333 -3.0712 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8505 -4.2302 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1274 -2.6261 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4876 -0.5098 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2617 0.6123 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 2.4110 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 0.7966 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 1.3707 -2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6353 -1.5421 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 0.7049 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3455 0.7261 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5786 0.1981 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6447 -2.5066 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 39 1 0 0 0 0
5 24 2 0 0 0 0
6 26 1 0 0 0 0
6 43 1 0 0 0 0
7 26 2 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
8 40 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
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid
4.2 InChl
InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)
4.3 InChlKey
VPCSYAVXDAUHLT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Br)NC(=O)CC(=O)O)Br)O
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
