3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
5.3664 -1.4601 -2.8803 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4018 -1.5594 2.5159 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.5166 0.3130 2.9468 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.2844 1.6150 0.1259 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 0.7413 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8293 -1.6092 -0.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9476 -2.6017 0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3810 0.2287 0.1165 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7156 3.4179 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9946 1.9759 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2230 0.8553 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1382 -0.1983 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7743 0.7902 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0126 4.1241 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4532 4.1714 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8605 -1.6134 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9371 -2.2746 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5135 -2.3187 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 0.5895 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6668 -3.6411 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2431 -3.6852 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1643 0.5330 1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1035 0.4918 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3199 -4.3464 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 0.2798 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5424 0.3778 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2743 0.3367 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5305 0.1161 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8539 0.9619 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4087 1.1275 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4686 -0.2267 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5699 1.9989 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8367 -0.3827 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9377 1.8430 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5712 0.6523 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4979 -1.6238 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6426 3.5576 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4822 1.6684 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5924 -0.1133 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4583 3.6456 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7180 5.1779 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0792 4.0744 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5394 4.1235 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1560 5.2249 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2155 3.7273 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7223 -4.1726 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9713 -4.2507 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2802 0.6103 2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6735 0.5362 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1096 -5.4103 -0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6900 0.2629 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8411 -0.9242 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0431 2.1525 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9227 -1.0371 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0903 2.9319 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5093 2.6489 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6377 0.5737 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2658 -2.4502 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
3 26 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 36 1 0 0 0 0
6 58 1 0 0 0 0
7 36 2 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 37 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
22 26 1 0 0 0 0
22 48 1 0 0 0 0
23 27 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 53 1 0 0 0 0
31 33 1 0 0 0 0
31 54 1 0 0 0 0
32 34 2 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 35 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
4.2 InChl
InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
4.3 InChlKey
BYTNEISLBIENSA-MDZDMXLPSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC(=C(C=C3)C=CC4=CC(=CC=C4)C(=O)O)Cl
4.5 lsomeric SMILES
CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC(=C(C=C3)/C=C/C4=CC(=CC=C4)C(=O)O)Cl
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
