3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-0.5122 -0.0647 0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9146 0.6815 0.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5164 1.7875 1.2944 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0893 -1.9159 -0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1425 -0.8960 -0.2114 N 0 0 1 0 0 0 0 0 0 0 0 0
3.2702 -0.2586 0.8125 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8301 -0.5963 0.4198 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6687 1.2152 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 -0.8045 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2695 -1.5048 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0070 0.1519 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0940 1.1916 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7605 0.3992 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8773 0.1340 0.1212 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5776 0.7325 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1701 0.6275 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8937 -1.4064 0.2946 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1038 0.2557 -2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4340 2.1411 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8805 -1.8705 1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4991 -0.7041 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5710 -1.5726 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5994 1.6478 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0614 1.8208 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9329 0.1542 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 -1.4131 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1540 -2.5682 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6670 -1.4510 -2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5689 0.6129 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9913 -0.2460 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4196 2.1680 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7832 0.8693 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9420 1.3865 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7397 0.4887 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1133 0.1718 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 -1.8757 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 -0.8231 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4259 0.5444 -3.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 0.7617 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2688 2.4378 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5508 2.7168 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6950 2.4390 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9912 -1.5227 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8979 -2.9655 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7718 -1.5312 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7512 0.2556 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9400 -1.9564 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 46 1 0 0 0 0
3 15 2 0 0 0 0
4 17 1 0 0 0 0
4 47 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
4.2 InChl
InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-/m1/s1
4.3 InChlKey
BWQSLRZZOVFVHJ-VYHDIPPYSA-N
4.4 Canonical SMILES
CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CCN2[C@H]1CCC2)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
