3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
2.6073 -0.0664 -0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4925 0.3695 0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3942 -1.6977 0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2802 -0.4339 -1.9011 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 1.1416 1.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 -1.3940 1.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8509 -1.9238 -1.3438 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7114 2.9943 -0.6949 N 0 0 2 0 0 0 0 0 0 0 0 0
0.9752 1.7023 -0.5448 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9250 0.6117 -1.0542 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9288 1.3819 -1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0782 2.6859 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5191 1.6459 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6563 3.6672 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 2.7492 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2875 0.5212 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5735 -0.7029 0.1693 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2506 -1.2622 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 -0.6360 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3918 0.6185 0.2218 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0195 -1.3369 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4974 -1.2924 -2.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6689 -2.6852 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0119 1.7387 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7097 -1.9164 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9498 -2.0021 2.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9891 -2.2899 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7876 -2.1882 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1045 1.7637 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3586 -0.0984 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8895 0.8699 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5155 1.5789 -2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4871 3.4844 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7589 2.5238 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6452 3.8885 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1139 4.6130 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6879 2.9690 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 0.7065 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2893 -0.4084 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4471 0.3740 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2470 -1.7119 -3.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2896 -1.9116 -1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 -0.3057 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7689 -2.7227 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3508 -3.0136 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3887 -3.4211 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6676 2.6032 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 1.4705 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 2.0974 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8550 -2.4846 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1091 -0.7957 -2.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9301 1.9118 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5335 -2.5052 2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0235 -2.5677 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6948 -1.0021 2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5220 -2.7177 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3647 -1.5092 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7872 -1.8089 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9025 -3.1788 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 50 1 0 0 0 0
4 18 1 0 0 0 0
4 51 1 0 0 0 0
5 20 1 0 0 0 0
5 52 1 0 0 0 0
6 19 2 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
4.2 InChl
InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1
4.3 InChlKey
HRSGCYGUWHGOPY-LYHHMGRNSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)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
