3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-2.9825 1.1048 0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2629 -2.9323 -1.3147 O 0 5 0 0 0 0 0 0 0 0 0 0
1.1722 -0.2058 0.6404 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6128 0.5722 0.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8843 3.1272 -0.7882 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3229 1.3815 1.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5528 -1.5494 -1.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 -1.9550 -0.4545 N 0 3 1 0 0 0 0 0 0 0 0 0
-1.6445 -0.8200 -0.3701 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3897 0.4505 -0.7931 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9498 -1.3205 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4837 -0.0823 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 -2.4929 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0960 -0.8641 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7288 -1.7872 1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0183 0.0171 1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4345 0.2157 0.0072 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1735 2.4512 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2667 0.5501 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4297 1.1146 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4978 -1.3068 -0.2767 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8007 3.0016 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5701 2.6152 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 0.8743 -2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7781 -2.1596 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 -1.0782 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7018 1.1206 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5664 -1.0471 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 -2.0432 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0680 -0.3619 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3067 0.6219 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 -3.5713 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7808 -2.2971 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5109 -2.0103 2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2792 -0.1827 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2885 1.0659 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3160 0.8585 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5723 -1.6690 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7734 2.5309 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9493 4.0792 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1407 2.8293 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6337 3.1739 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4774 2.8353 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 3.0039 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0991 -0.1779 -2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2811 1.4490 -3.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2741 1.1880 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7563 -1.9284 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 -3.2191 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0104 -2.0331 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3851 0.2998 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2218 -1.3156 -2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 17 1 0 0 0 0
4 51 1 0 0 0 0
5 18 2 0 0 0 0
6 19 2 0 0 0 0
7 21 1 0 0 0 0
7 52 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
M CHG 2 2 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
[(7R,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
4.2 InChl
InChI=1S/C17H27NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-,18?/m0/s1
4.3 InChlKey
LQRKAEIDKZNCJO-RASWQUIPSA-N
4.4 Canonical SMILES
CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])O
4.5 lsomeric SMILES
C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C)[O-])O)O
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
