3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
3.5047 1.8636 -0.2289 S 0 0 0 0 0 0 0 0 0 0 0 0
9.4754 -2.5029 1.6780 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7193 -1.3740 2.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9132 2.7078 0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 0.2533 1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5792 0.1868 -0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3070 0.6118 -0.1793 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4421 2.7676 -0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2207 -1.1209 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8066 -1.2071 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0476 0.3948 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9565 0.9538 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4137 -1.6552 1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4867 0.7880 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7399 -0.1552 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 0.0070 -1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0716 1.0693 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3165 -0.8774 -2.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7265 1.4934 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9865 -2.0903 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2677 1.4051 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6435 1.1081 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1129 -0.2023 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5044 2.1313 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4432 -0.4895 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8348 1.8439 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3042 0.5336 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2952 -0.5802 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1872 -0.3787 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0779 -1.5922 1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8860 -1.2178 -1.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7765 -2.4313 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6805 -2.2440 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9837 -1.5349 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8047 -1.3856 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1450 -1.9441 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4321 1.0110 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4640 0.7774 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3677 0.7042 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1970 2.0164 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1762 -0.9250 -2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5944 -2.8356 2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6847 -1.2426 -3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 -0.3264 -2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6251 -1.8022 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2144 -2.6990 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 -2.7193 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4578 -1.0159 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1765 3.1642 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7749 -1.5229 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5014 2.6448 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5947 0.4278 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1534 -1.7392 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8158 -1.0687 -2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3953 -3.2303 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2256 -2.8965 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 13 2 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 19 1 0 0 0 0
7 21 2 0 0 0 0
8 19 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
4.2 InChl
InChI=1S/C25H23N3O4S/c1-2-16-12-21(15-28-13-18(14-28)25(29)30)33-22(16)23-26-24(32-27-23)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19/h3-12,18H,2,13-15H2,1H3,(H,29,30)
4.3 InChlKey
DWVJASHDNJMDNH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(SC(=C1)CN2CC(C2)C(=O)O)C3=NOC(=N3)C4=CC=C(C=C4)OC5=CC=CC=C5
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
