3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
2.3620 -0.7444 -0.5361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8805 0.6846 0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3178 -0.2538 0.8284 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3145 -1.7188 -0.6868 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3058 2.1145 -0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4320 0.6408 2.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4577 -1.9297 1.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7144 2.7674 -0.7314 N 0 0 2 0 0 0 0 0 0 0 0 0
1.8521 1.6188 -0.3150 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8104 0.4760 0.0261 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1260 0.9085 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0990 2.4080 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0255 2.1226 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2364 3.9436 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 3.4272 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0772 1.2548 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0440 -0.1899 0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6540 -1.6666 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2568 0.7637 -1.0585 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1087 0.4235 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 -1.8866 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7181 -2.5759 1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5667 -2.2684 -1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2536 0.7077 -2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2153 -3.0844 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 -3.2789 -2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1189 2.9213 -1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4119 -3.8832 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 -3.7025 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1950 1.3524 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 0.3976 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9852 0.4338 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1626 0.6504 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8160 2.9249 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3423 2.6326 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0449 4.4891 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7397 4.6371 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 4.0409 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4122 1.8415 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6202 0.4347 2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2412 0.5107 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7339 -2.6885 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0679 -2.2079 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3510 -3.5804 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4949 -1.7592 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6164 -2.2600 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 -3.3099 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5791 1.3234 -3.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 -0.2916 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2858 1.1143 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1938 -0.6574 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1099 -2.6411 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6897 3.0420 -2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1362 2.5228 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 3.9150 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1620 -4.2145 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6602 -3.3131 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 -2.4578 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0012 -4.7669 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 -2.6674 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6218 -4.3357 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0349 -4.0120 1.6712 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 20 1 0 0 0 0
3 17 1 0 0 0 0
3 51 1 0 0 0 0
4 18 1 0 0 0 0
4 52 1 0 0 0 0
5 19 1 0 0 0 0
5 27 1 0 0 0 0
6 20 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 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 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 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 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
19 24 1 0 0 0 0
19 41 1 0 0 0 0
21 25 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 28 2 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(7S,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-methoxyethyl]-3-methylbutanoate
4.2 InChl
InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-/m0/s1
4.3 InChlKey
QHOZSLCIKHUPSU-LPLKQDONSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(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)OC)(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
