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
-3.2097 -1.3686 -1.8102 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.0330 1.8863 1.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 -0.2068 0.6299 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2896 -0.1782 0.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7467 -1.4176 -1.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2428 0.6072 2.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 -0.7001 -0.6325 N 0 3 1 0 0 0 0 0 0 0 0 0
-2.1430 0.1161 -0.2627 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6153 1.5700 -0.1544 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5144 0.2982 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8168 1.6096 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 -1.6760 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5858 -0.5201 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3816 -1.5060 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 -0.0746 1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0474 -0.0216 -0.0294 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2029 1.2529 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9953 0.1732 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7857 -1.3286 -0.8207 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6590 2.5061 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9293 1.5779 -1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9081 -2.5992 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 -0.0029 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8313 2.2759 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0408 0.3595 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1961 -0.0425 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 1.6217 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4765 2.4631 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6206 -2.6831 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -1.4484 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1928 -2.1169 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0678 -0.6764 2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3869 0.9748 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3661 2.7998 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9995 1.0558 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7979 -1.3090 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6434 2.3691 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7458 3.3566 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9489 2.7876 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6105 0.7309 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1014 1.8612 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 2.4178 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6996 -3.4796 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2097 -2.6036 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9257 -2.7301 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3822 0.5458 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5414 -2.2158 -2.3960 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
[(7R,8R)-7-hydroxy-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/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?/m0/s1
4.3 InChlKey
DNAWGBOKUFFVMB-FVZLBROTSA-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
