3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-3.8298 -0.1578 0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2946 -1.4995 -1.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0703 -1.7997 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2089 -0.4197 0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 -0.2255 0.1117 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3941 2.5600 -0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5137 1.1026 -0.4649 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5216 -0.7395 0.6149 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5118 0.4272 0.7237 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3042 -1.7813 -0.1696 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7008 -1.5747 0.4045 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4581 0.5824 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6195 -1.6283 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4189 1.5052 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8190 0.9699 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9866 -1.3151 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8447 -2.0478 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0275 -0.0622 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6397 3.3207 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9422 3.4555 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8196 -1.1199 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1995 -0.9727 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8596 1.2092 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7376 0.2110 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4063 -1.1452 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4162 0.8649 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9523 -2.8063 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7763 -2.0418 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6096 0.1807 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1180 1.5019 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1575 -2.3843 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7575 -2.0809 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6581 1.0281 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 1.9322 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6852 1.5127 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3144 1.6462 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5865 -2.2322 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8708 -1.0233 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7646 -3.1192 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8784 -1.4940 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 -2.2492 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0412 2.6699 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7290 3.7993 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3923 4.0981 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8547 2.9382 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6750 4.2553 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9780 3.9230 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7833 -2.1147 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4023 -2.0381 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8547 -1.7772 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2286 2.1516 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8102 0.3482 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 41 1 0 0 0 0
3 17 1 0 0 0 0
3 48 1 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 15 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 18 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 2 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
22 24 2 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol
4.2 InChl
InChI=1S/C17H28N4O3/c1-19(2)11-13-16(17(23)14(12-22)24-13)21-9-7-20(8-10-21)15-5-3-4-6-18-15/h3-6,13-14,16-17,22-23H,7-12H2,1-2H3/t13-,14+,16+,17-/m1/s1
4.3 InChlKey
KHQPUZYLVRKGBO-YQFWSFKMSA-N
4.4 Canonical SMILES
CN(C)C[C@@H]1[C@@H]([C@@H]([C@@H](O1)CO)O)N2CCN(CC2)C3=CC=CC=N3
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
