3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
6.0126 -1.1315 0.8825 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1351 -1.2926 -2.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 0.6694 0.4567 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5691 -1.0889 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1619 -1.8092 -1.9497 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1328 2.5654 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5834 -2.6008 -0.8890 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0828 -2.2543 1.8490 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8704 -0.2861 -0.6665 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9539 -1.3395 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6238 -0.8661 0.9137 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3354 0.6230 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5460 2.0199 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4902 -0.8911 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0474 2.1638 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4044 2.5639 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3021 1.8970 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4256 -1.6540 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9839 2.6973 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0862 2.0304 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7291 2.4305 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 -2.0539 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8104 2.9806 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9170 2.2833 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9167 -1.8837 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7496 -2.9715 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9948 -2.8012 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1370 0.2040 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5519 -2.3506 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6764 -1.3831 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1822 -1.3612 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4377 1.0323 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0281 1.1651 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9976 2.3412 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9064 2.7338 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1242 -2.0934 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9728 2.7728 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7896 1.5887 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 3.0100 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6207 1.8108 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8951 3.0411 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6429 2.2642 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4824 3.9773 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9880 2.4318 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6429 2.9510 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7958 1.2408 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1993 -1.4457 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4829 -3.4108 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9322 -3.0990 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 36 1 0 0 0 0
2 5 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 14 2 0 0 0 0
4 18 1 0 0 0 0
5 18 2 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 22 2 0 0 0 0
7 26 1 0 0 0 0
8 25 2 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
22 25 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 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
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5S)-1-[[4-(dimethylamino)phenyl]methyl]-5-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
4.2 InChl
InChI=1S/C19H22N6O2/c1-24(2)14-5-3-13(4-6-14)11-25-12-15(26)9-17(25)19-22-18(23-27-19)16-10-20-7-8-21-16/h3-8,10,15,17,26H,9,11-12H2,1-2H3/t15-,17+/m1/s1
4.3 InChlKey
NEDZWQLROAZMET-WBVHZDCISA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)CN2C[C@@H](C[C@H]2C3=NC(=NO3)C4=NC=CN=C4)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
