3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-3.8366 -0.2235 -0.5997 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2060 -0.8089 2.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8134 -1.8506 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9106 1.6766 -0.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6807 1.8259 -0.6509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1544 0.2138 -0.8551 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 0.0300 1.5427 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6981 -1.3026 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 1.2283 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6540 0.1599 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5449 -1.0611 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1521 -1.2486 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8000 1.3334 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4063 1.1463 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6530 -0.1135 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3975 -2.6303 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9307 2.4010 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -0.9050 0.7341 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4453 -3.8074 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 3.7325 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9376 -0.7371 -0.2139 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7440 0.5558 -0.0179 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1350 -5.1284 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1928 4.8989 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9795 0.6146 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0945 1.1294 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 -1.0175 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 -1.8695 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4843 -2.0758 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9794 -1.3364 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1693 1.3448 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 2.2549 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 1.0191 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8759 2.0587 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7994 -2.6383 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2598 -2.7484 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7650 2.2938 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 2.3970 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3779 -1.9295 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5780 -3.7409 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0771 -3.8711 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7818 3.7870 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 3.9024 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5836 -0.8042 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3841 0.1243 2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0747 0.6656 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4396 -5.9618 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4920 -5.1584 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9913 -5.2847 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6420 4.9333 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9985 4.8205 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6703 5.8459 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3528 -1.9609 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6976 0.6167 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6651 -0.2149 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 1.5996 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4557 1.8403 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 18 1 0 0 0 0
2 45 1 0 0 0 0
3 21 1 0 0 0 0
3 53 1 0 0 0 0
4 22 1 0 0 0 0
4 56 1 0 0 0 0
5 25 1 0 0 0 0
5 57 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 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
16 19 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dipropyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
4.2 InChl
InChI=1S/C18H32N2O5/c1-3-5-17-8-19-10-18(6-4-2,16(17)25)11-20(9-17)15(19)14(24)13(23)12(22)7-21/h12-15,21-24H,3-11H2,1-2H3/t12-,13-,14-,15?,17?,18?/m1/s1
4.3 InChlKey
DIUVTWMGTCXFNH-UXRAKAAESA-N
4.4 Canonical SMILES
CCCC12CN3CC(C1=O)(CN(C2)C3[C@@H]([C@@H]([C@@H](CO)O)O)O)CCC
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
