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
3.2766 0.9429 -1.9929 O 0 5 0 0 0 0 0 0 0 0 0 0
2.4213 -2.4781 -0.7286 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7542 0.3589 0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2833 0.3514 0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7406 2.4005 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2584 -0.0732 2.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4124 0.5587 -0.6957 N 0 3 1 0 0 0 0 0 0 0 0 0
2.1495 -0.1565 -0.1726 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6217 -1.5287 0.3155 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5386 -0.4330 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1077 -1.3535 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5756 1.7641 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5912 0.7360 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 1.7944 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2984 0.4435 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0339 0.0345 -0.0218 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1864 -1.4076 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 0.0928 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 1.1253 -1.0873 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9055 -1.9100 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6581 -2.4542 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8001 1.1917 -2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4595 -0.2228 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0942 -1.8956 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4738 0.1035 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6076 -0.9728 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6605 -2.2969 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2703 -0.8726 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 2.6540 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4955 1.6485 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1811 2.5811 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0553 1.2339 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3703 -0.5063 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 -2.5471 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 -1.3833 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7690 0.9887 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5775 -1.2297 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0817 -2.8853 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0853 -2.0332 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8148 -3.4224 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6076 -2.1648 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9223 -2.6007 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 1.3422 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7977 0.2895 -2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6017 2.0459 -2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2475 1.2819 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5066 3.0691 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 16 1 0 0 0 0
4 46 1 0 0 0 0
5 19 1 0 0 0 0
5 47 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 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 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
M CHG 2 1 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
4.2 InChl
InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+,16?/m1/s1
4.3 InChlKey
DNAWGBOKUFFVMB-ONKJOZRQSA-N
4.4 Canonical SMILES
CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[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)O)[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
