3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
-5.3290 2.2123 1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 1.7419 -1.6958 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6134 0.6175 -0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7426 -0.8566 1.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3459 -0.2445 0.0520 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.4252 0.3770 0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5948 1.5891 -1.6095 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5613 -2.6550 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2572 -3.2917 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0652 -3.8565 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 -1.3208 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8280 0.9936 -0.5647 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5804 0.1224 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 2.1300 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1938 1.4356 1.3967 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3188 0.9963 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7336 0.7709 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 0.3299 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1764 0.7589 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 -0.5303 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3855 0.3086 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4594 -0.5333 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 -0.9714 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4684 -0.1239 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4126 -2.8000 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2230 -3.8532 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3342 -2.7812 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6845 -3.7260 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 -4.7989 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 -1.1847 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 -1.3122 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2611 1.1292 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8771 -0.6164 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4266 0.2668 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5569 2.7179 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9661 2.8250 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6023 1.2600 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0102 3.0654 2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1612 1.4220 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 -0.8725 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3908 -1.6348 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1484 0.5774 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0625 -0.8321 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 38 1 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 16 2 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 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 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 15 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
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(cyclopropylmethyl)pyrrolidin-3-ol
4.2 InChl
InChI=1S/C17H19N3O4/c21-12-6-13(20(8-12)7-10-1-2-10)17-18-16(19-24-17)11-3-4-14-15(5-11)23-9-22-14/h3-5,10,12-13,21H,1-2,6-9H2/t12-,13+/m1/s1
4.3 InChlKey
OLGQQYCGPSGCII-OLZOCXBDSA-N
4.4 Canonical SMILES
C1CC1CN2C[C@@H](C[C@H]2C3=NC(=NO3)C4=CC5=C(C=C4)OCO5)O
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
