3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
0.1919 3.0630 -1.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0532 2.6699 1.8983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2784 0.0013 1.5390 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 0.1662 -0.4243 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2157 0.9042 -0.3177 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4049 -1.0544 -0.5233 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6285 2.2356 -0.3866 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1278 1.0648 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2340 1.8064 0.7977 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2893 -1.5475 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6546 2.0596 0.3354 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0711 -1.1465 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2888 0.7586 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8980 -2.1159 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1568 -0.1454 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 3.2188 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0720 -2.4728 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9928 -0.0450 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2228 -2.1656 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3904 -3.3495 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4812 -3.9058 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4614 2.8705 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2555 0.5263 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6558 1.4289 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0654 0.7821 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8422 -1.4674 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3193 2.3466 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0725 -1.5818 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5190 -1.0526 -2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8010 0.9430 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2097 1.7205 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9906 -3.0722 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3667 -2.3219 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7166 -0.2088 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1495 0.3058 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 4.1744 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2472 3.2641 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5667 -2.5920 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1849 -3.4657 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0741 -2.0741 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0037 0.7497 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9742 2.5049 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1143 -1.0128 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8463 -2.4546 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8870 -1.8330 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 -4.1435 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7772 -3.0537 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7317 -3.1712 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0592 -4.2039 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9493 -4.7880 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 42 1 0 0 0 0
3 18 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
5 41 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3S,4R,5S)-4-hydroxy-5-[(4-methylpiperidin-1-yl)methyl]oxolan-3-yl]-3-propylurea
4.2 InChl
InChI=1S/C15H29N3O3/c1-3-6-16-15(20)17-12-10-21-13(14(12)19)9-18-7-4-11(2)5-8-18/h11-14,19H,3-10H2,1-2H3,(H2,16,17,20)/t12-,13-,14+/m0/s1
4.3 InChlKey
PSRFYCAYKFUZOE-MELADBBJSA-N
4.4 Canonical SMILES
CCCNC(=O)N[C@H]1CO[C@H]([C@@H]1O)CN2CCC(CC2)C
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
