3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
5.5310 -1.5204 -2.8794 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5455 -1.6284 2.5130 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3041 0.4852 2.9283 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.5499 1.4957 0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2380 0.7697 0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5251 -2.3140 -0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5256 -1.2614 0.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5974 0.1070 0.1353 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0469 3.3546 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2747 1.9035 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4647 0.8121 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3416 -0.2739 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0158 0.8000 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8157 4.0898 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3625 4.0401 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0143 -1.6780 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0732 -2.3321 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6383 -2.3795 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8847 0.6667 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7563 -3.6878 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3213 -3.7351 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0601 0.6310 1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3373 0.5980 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3803 -4.3893 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8742 0.4562 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 0.5256 1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0446 0.4925 -0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3114 0.3454 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6013 1.2766 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1521 1.3888 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2593 0.1080 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2777 2.3426 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6311 0.0025 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6495 2.2371 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3262 1.0670 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3373 -1.2165 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1080 -3.5791 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9804 3.5336 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 1.6923 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8049 -0.0920 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8990 4.0025 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5561 5.1534 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5668 3.6614 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4255 3.9509 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1055 5.1039 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7879 3.5755 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7965 -4.2136 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0262 -4.2975 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5026 0.6854 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9125 0.6291 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1334 -5.4449 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4582 0.4408 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6584 -0.6831 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7505 2.4000 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7392 -0.7132 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7642 3.2600 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1907 3.0656 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3947 1.0004 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3411 -4.3489 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4476 -3.5776 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9381 -3.8000 -0.3733 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 37 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 38 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 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 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 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
23 27 2 0 0 0 0
23 50 1 0 0 0 0
24 51 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 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 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 54 1 0 0 0 0
31 33 1 0 0 0 0
31 55 1 0 0 0 0
32 34 2 0 0 0 0
32 56 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 57 1 0 0 0 0
35 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoate
4.2 InChl
InChI=1S/C29H24Cl3NO4/c1-17(2)28-22(27(33-37-28)26-23(30)8-5-9-24(26)31)16-36-21-13-12-19(25(32)15-21)11-10-18-6-4-7-20(14-18)29(34)35-3/h4-15,17H,16H2,1-3H3/b11-10+
4.3 InChlKey
VHEQKEABRWSPPO-ZHACJKMWSA-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)OC)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)OC)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
