3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
3.4639 0.0294 -0.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1609 -1.1576 -0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3613 2.1784 -1.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 -3.7495 1.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6490 -0.8025 -2.2258 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3887 -2.1926 -1.3044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5818 2.3657 0.4895 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5656 -1.5449 0.6723 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5996 1.1337 2.1660 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9551 1.8527 -1.7217 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6785 1.2381 0.0193 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8675 -1.1710 -0.0417 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3397 -1.1041 0.3846 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1578 1.4039 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6718 0.1870 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 2.3925 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9258 -1.4972 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6905 2.5131 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7016 3.4672 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9911 2.7701 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2608 1.8885 1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9007 3.2647 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3807 3.0197 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 1.6185 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1906 0.7420 2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 -2.6853 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 -2.5807 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8913 -1.6784 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6255 -3.3915 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 -1.6168 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1839 -2.4105 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9330 -3.3095 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0423 -1.1731 -2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0938 1.2119 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7646 -1.9624 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5992 -1.9751 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3158 2.3097 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7425 1.5144 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7549 0.2849 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2171 0.1673 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5266 2.2678 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6064 3.3413 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9648 -0.7381 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2114 -2.4505 1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0885 -1.1621 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6064 4.2046 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1438 4.0134 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2390 3.0506 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1843 3.6452 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2298 1.5168 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3432 2.7015 2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1654 -0.6763 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2146 3.8905 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9503 1.9637 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8346 0.7936 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0098 -0.1350 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9658 0.4435 3.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1891 0.3310 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1349 -1.0542 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4097 -4.0907 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7188 -3.9317 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2777 -1.5440 -3.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6499 -0.2823 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 45 1 0 0 0 0
3 10 1 0 0 0 0
3 23 1 0 0 0 0
4 26 2 0 0 0 0
5 30 1 0 0 0 0
5 33 1 0 0 0 0
6 31 1 0 0 0 0
6 33 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
8 52 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 58 1 0 0 0 0
10 18 2 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 2 0 0 0 0
22 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 32 2 0 0 0 0
29 60 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
4.2 InChl
InChI=1S/C23H30N4O6/c28-19-3-2-17(10-16-11-18(33-26-16)13-27-7-5-24-6-8-27)32-22(19)12-25-23(29)15-1-4-20-21(9-15)31-14-30-20/h1,4,9,11,17,19,22,24,28H,2-3,5-8,10,12-14H2,(H,25,29)/t17-,19-,22+/m0/s1
4.3 InChlKey
QEDYXSUJHGWBQD-LQBOVUBWSA-N
4.4 Canonical SMILES
C1C[C@@H]([C@H](O[C@@H]1CC2=NOC(=C2)CN3CCNCC3)CNC(=O)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
