3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-4.0817 1.8086 0.9404 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 -2.8596 1.1850 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5992 1.7383 0.5047 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4329 -1.2749 -0.6368 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.5574 -2.1339 -0.3328 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2764 1.6515 -0.3758 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7592 3.1185 0.5637 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7072 -2.3363 0.5164 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2922 -0.4787 0.5974 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0562 -1.0722 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9572 -2.6209 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1597 1.0079 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7950 -1.2926 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7367 -2.4170 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7473 -2.1172 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6847 2.9431 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7726 -1.0906 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 4.0698 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5333 0.2638 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 -1.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4833 1.2143 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9119 -0.5436 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6727 0.8106 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2894 3.1053 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4899 -3.1661 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1585 -0.6472 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 -0.3756 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 -1.3437 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7502 -3.2141 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 -3.1566 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7120 -1.7092 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1206 -0.2817 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5110 -1.7046 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8449 -1.8934 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2558 -1.7948 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 -3.0633 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6566 4.5941 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6436 4.7844 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 3.7268 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6086 0.5890 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1592 -2.5460 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2328 2.2486 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8363 -0.8639 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1350 3.7036 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4074 3.4349 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1934 3.2933 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 14 2 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 31 1 0 0 0 0
6 12 2 0 0 0 0
6 16 1 0 0 0 0
7 16 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methoxyphenyl)-N-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]acetamide
4.2 InChl
InChI=1S/C17H22N4O3/c1-11-18-17(24-20-11)15-9-13(10-21(15)2)19-16(22)8-12-4-6-14(23-3)7-5-12/h4-7,13,15H,8-10H2,1-3H3,(H,19,22)/t13-,15-/m0/s1
4.3 InChlKey
ZFRJRAKEUPDMIB-ZFWWWQNUSA-N
4.4 Canonical SMILES
CC1=NOC(=N1)[C@@H]2C[C@@H](CN2C)NC(=O)CC3=CC=C(C=C3)OC
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
