3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-5.7985 1.2821 -2.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3695 -2.0262 -1.6097 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2683 0.9935 1.9904 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6314 2.8365 0.7164 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6912 -0.6648 0.4137 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 -1.0865 0.2369 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9930 -2.2836 -1.6406 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6926 0.9737 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0567 0.8440 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9651 2.4495 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3108 1.6997 1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2458 2.7407 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2622 0.5628 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0210 -0.9113 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6037 1.5147 0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9500 1.7179 -1.2832 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7281 3.2196 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6134 3.6512 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7874 0.6042 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5944 -1.3176 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9349 -1.7319 1.0470 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5007 -1.7230 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6287 -3.0787 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5615 -1.6981 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 -1.7073 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1529 -1.9608 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5070 -1.4775 1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8115 -1.9529 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1656 -1.4697 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3849 0.3656 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2475 -0.1900 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2594 1.2437 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1505 3.0758 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0759 2.6620 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2093 1.0833 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3629 2.1664 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2481 3.7622 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1202 2.6387 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0459 0.7419 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5590 1.1873 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6977 -1.5455 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2220 -1.1118 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6212 1.1147 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9903 1.1953 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5761 3.7116 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8282 3.4597 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6181 3.4251 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8080 4.7196 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4891 2.7935 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1201 -0.8583 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9947 -1.5548 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3611 1.5027 -3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0883 -3.8962 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6969 -3.3109 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6513 -3.0627 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9132 -2.1461 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 -1.2906 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5749 -2.1337 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 -1.2797 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 52 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
4 49 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
5 50 1 0 0 0 0
6 20 2 0 0 0 0
6 24 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 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 20 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-N-[(1S)-1-[4-[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]-3-hydroxypyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C22H30N4O3/c1-14(24-22(28)20-18(27)12-13-23-20)16-7-9-17(10-8-16)21-25-19(29-26-21)11-6-15-4-2-3-5-15/h7-10,14-15,18,20,23,27H,2-6,11-13H2,1H3,(H,24,28)/t14-,18-,20-/m0/s1
4.3 InChlKey
GDJANRNMFHNVOW-DCPHZVHLSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)C2=NOC(=N2)CCC3CCCC3)NC(=O)C4C(CCN4)O
4.5 lsomeric SMILES
C[C@@H](C1=CC=C(C=C1)C2=NOC(=N2)CCC3CCCC3)NC(=O)[C@@H]4[C@H](CCN4)O
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
