3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
0.3093 3.7121 -1.8881 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 -3.6841 0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1220 1.9547 -0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1622 -0.0544 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 0.3180 -1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2171 0.0578 -1.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6961 -0.2045 -0.2328 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3897 -3.7406 -0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5692 -1.7736 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1818 -2.1793 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9956 -1.5635 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -2.3888 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6936 -1.5743 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2088 2.9421 -1.1484 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2985 -1.2013 1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 -2.5487 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6738 -1.4042 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3142 -2.7516 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7464 -1.1586 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2763 3.3575 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8841 -2.5394 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4827 -0.3852 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7774 -2.4688 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2594 -2.3370 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8580 -0.1828 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2167 -0.9421 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9925 4.1231 -1.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7084 0.6527 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9530 3.7198 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7681 3.3731 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2084 -2.1575 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1214 4.0978 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9365 3.7513 2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8293 -0.2580 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6132 4.1136 2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8744 0.5867 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3266 0.7378 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6575 2.5088 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 -0.6156 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6951 -2.9880 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3346 -0.9574 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 -3.3509 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5514 -3.4848 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 0.4161 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9416 -3.1066 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2253 0.7433 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7240 -1.9042 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4274 -0.3303 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6003 0.2324 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6265 4.5780 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 4.8975 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6633 3.7877 -2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 3.1106 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5696 -1.5778 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8186 -3.0639 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3770 -1.5688 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 4.3825 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3201 3.7667 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0340 4.4083 2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4378 1.5738 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8021 -0.0228 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9018 1.2256 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4139 1.3301 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7722 -0.2401 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 14 1 0 0 0 0
3 28 1 0 0 0 0
4 34 1 0 0 0 0
4 36 1 0 0 0 0
5 28 2 0 0 0 0
6 34 2 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
7 49 1 0 0 0 0
8 23 2 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 21 2 0 0 0 0
11 22 1 0 0 0 0
12 13 2 0 0 0 0
13 23 1 0 0 0 0
14 20 1 0 0 0 0
14 27 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
20 29 1 0 0 0 0
20 30 2 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 31 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 34 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
29 32 2 0 0 0 0
30 33 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 35 1 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
33 58 1 0 0 0 0
35 59 1 0 0 0 0
36 37 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
4.2 InChl
InChI=1S/C29H27ClN2O5/c1-4-35-26(33)17-20-9-11-21(12-10-20)22-13-15-23(16-14-22)28-27(18(2)32-37-28)31-29(34)36-19(3)24-7-5-6-8-25(24)30/h5-16,19H,4,17H2,1-3H3,(H,31,34)/t19-/m1/s1
4.3 InChlKey
OCERXKCDEKVLKY-LJQANCHMSA-N
4.4 Canonical SMILES
CCOC(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C(=NO3)C)NC(=O)OC(C)C4=CC=CC=C4Cl
4.5 lsomeric SMILES
CCOC(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C(=NO3)C)NC(=O)O[C@H](C)C4=CC=CC=C4Cl
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
