3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
5.0483 2.9926 0.4841 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.3797 -0.8659 -0.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3001 3.2885 0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1776 1.0450 1.9641 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0184 -2.5564 0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2325 0.9321 0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4872 0.6113 -1.7070 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9225 -0.6039 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6591 -2.8759 0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7820 1.0821 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4398 0.4912 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8754 2.6602 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7347 0.6481 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1802 1.0339 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2767 -0.0599 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0634 -1.2045 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8829 -0.2089 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5580 -2.5033 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 -1.5029 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1696 -2.6279 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0782 -1.6728 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0854 -1.1996 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4039 -0.6445 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5786 0.7391 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 -1.4892 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9682 0.4334 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1503 0.5917 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8607 1.2780 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7936 -0.9501 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1681 1.7127 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1733 1.4257 -1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3290 3.0114 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9175 2.9911 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8566 -0.4415 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7265 1.1049 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9306 2.0850 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9381 0.8728 -2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5357 -0.4072 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2573 0.6770 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2045 -3.3705 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7617 -3.6366 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3797 4.2484 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7947 0.7539 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7189 1.4040 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4163 -2.5718 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6242 0.4488 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6541 -0.3443 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6452 -1.6217 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6903 1.8597 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6491 2.6562 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8932 2.2462 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6744 1.3167 -2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7287 0.5052 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 42 1 0 0 0 0
4 13 1 0 0 0 0
4 43 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 21 1 0 0 0 0
8 22 2 0 0 0 0
9 21 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 41 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 28 1 0 0 0 0
24 44 1 0 0 0 0
25 29 2 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
4.2 InChl
InChI=1S/C22H22ClN3O5/c1-2-7-29-18-6-4-14(9-16(18)23)21-25-20(26-31-21)13-3-5-17-15(8-13)10-19(30-17)22(24,11-27)12-28/h3-6,8-10,27-28H,2,7,11-12,24H2,1H3
4.3 InChlKey
YHNUTRJSCOJJKX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC4=C(C=C3)OC(=C4)C(CO)(CO)N)Cl
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
