3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 1 0 0 0 0 0999 V2000
-3.7967 1.6541 1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5472 -0.8856 -2.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2595 0.8778 -3.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3243 -2.9501 1.3945 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7385 -1.9872 0.6716 N 0 0 1 0 0 0 0 0 0 0 0 0
3.0668 0.8517 0.6746 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9595 0.3760 1.0738 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1912 -1.1099 0.5402 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7144 2.5355 1.0476 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 3.0902 0.6434 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2435 -0.7454 1.2905 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5370 -1.1284 2.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2252 -2.6154 2.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3444 -3.0941 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0114 -2.0690 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2646 0.4039 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0323 -1.2568 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3008 1.1404 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 -0.4192 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9599 -0.1517 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3645 -0.9525 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6671 1.7068 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6657 -1.5333 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5030 -0.2279 -2.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 1.7725 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3156 2.1762 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 -0.7636 -2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7372 1.2690 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1281 -2.1423 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6125 0.5365 -3.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2682 0.2434 -3.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0543 3.5400 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 3.9420 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9353 -2.2408 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8876 0.1572 -3.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1938 -0.4399 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5990 -0.9623 2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9509 -0.5620 3.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9067 -3.1400 3.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2016 -2.7594 3.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3994 -3.2340 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8093 -4.0360 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 -3.1073 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0492 -1.7961 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9857 1.6928 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0933 1.7701 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4396 -1.1522 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4251 -0.2957 2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3144 -0.6542 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9035 0.0857 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8929 -0.2555 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2828 -1.9074 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2838 -2.3256 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5670 -0.0141 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 0.2020 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9712 1.3314 -3.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8343 4.2937 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5240 4.9943 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5111 -3.1713 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2797 -2.2562 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6337 -1.4023 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5610 0.8663 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4134 -0.2923 -4.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 27 1 0 0 0 0
2 35 1 0 0 0 0
3 31 1 0 0 0 0
3 35 1 0 0 0 0
4 29 2 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 25 1 0 0 0 0
7 16 2 0 0 0 0
7 22 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 29 1 0 0 0 0
9 22 2 0 0 0 0
10 25 2 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 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
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 53 1 0 0 0 0
24 30 2 0 0 0 0
24 54 1 0 0 0 0
25 28 1 0 0 0 0
26 28 2 0 0 0 0
26 32 1 0 0 0 0
27 31 2 0 0 0 0
28 55 1 0 0 0 0
29 34 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
32 33 2 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[4-[5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-yl]piperazin-1-yl]ethanone
4.2 InChl
InChI=1S/C25H28N6O4/c1-17(32)29-9-11-30(12-10-29)23-14-19(6-7-26-23)24-27-25(35-28-24)20-3-2-8-31(20)15-18-4-5-21-22(13-18)34-16-33-21/h4-7,13-14,20H,2-3,8-12,15-16H2,1H3/t20-/m0/s1
4.3 InChlKey
GDCFMFUKTAPIFZ-FQEVSTJZSA-N
4.4 Canonical SMILES
CC(=O)N1CCN(CC1)C2=NC=CC(=C2)C3=NOC(=N3)[C@@H]4CCCN4CC5=CC6=C(C=C5)OCO6
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
