3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 64 0 1 0 0 0 0 0999 V2000
-2.7983 -0.3845 0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9727 2.7092 2.1297 O 0 5 0 0 0 0 0 0 0 0 0 0
1.4456 0.7178 -0.6442 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3009 -1.4029 -0.9067 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3593 -1.6167 -1.6770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 -1.5095 1.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3489 1.3143 0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 -0.0725 -2.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1811 2.6917 0.7862 N 0 3 1 0 0 0 0 0 0 0 0 0
-1.3908 1.5607 0.0962 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4330 0.7169 -0.6426 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6324 2.4308 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6213 1.6460 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6679 3.9696 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3905 2.2461 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5456 3.5727 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6425 1.4876 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2480 -1.4959 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2202 -0.8095 -0.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4338 -0.0255 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 -1.9986 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8948 0.1352 0.8794 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5952 -2.5555 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1613 -2.7603 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9829 -3.0050 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 0.5740 2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6253 -2.2411 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9163 -3.7120 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4855 1.8646 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8608 -4.0478 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8879 1.0026 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0504 0.3594 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0261 1.8268 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1719 3.3805 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4540 2.3179 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5667 1.1166 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 4.4318 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3360 4.6383 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 4.2781 -1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 2.1758 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1598 0.8168 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 -0.4046 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3892 -2.1530 2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 -3.6004 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1021 -3.1665 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8416 -3.5152 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3280 -3.7786 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4024 -2.5231 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6975 1.1291 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 -0.2469 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2786 1.2572 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9399 -1.8306 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -2.2669 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8316 -3.1085 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5653 -1.9414 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2851 -1.4249 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1461 -4.5070 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2493 2.2446 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3025 1.1377 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8312 2.7111 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4037 -3.1750 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2758 -4.6968 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 -4.5947 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 19 1 0 0 0 0
4 52 1 0 0 0 0
5 18 2 0 0 0 0
6 21 1 0 0 0 0
6 53 1 0 0 0 0
7 22 1 0 0 0 0
7 29 1 0 0 0 0
8 20 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 42 1 0 0 0 0
23 27 1 0 0 0 0
23 28 2 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
M CHG 2 2 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
4.2 InChl
InChI=1S/C21H33NO8/c1-7-13(2)18(23)30-16-9-11-22(27)10-8-15(17(16)22)12-29-19(24)21(26,14(3)28-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-,22?/m0/s1
4.3 InChlKey
AABILZKQMVKFHP-LRBDFNDQSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(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
