3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-2.3313 1.2975 0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0449 -0.4549 0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 0.4074 0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3993 -1.1745 -1.6626 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1863 0.8369 2.0752 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0145 2.6015 -0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6728 -2.1380 -0.8392 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7532 -0.9865 -0.5383 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6139 0.2752 -0.7034 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0413 -0.2198 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 -1.5745 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1877 -1.2761 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7634 -2.9342 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7509 -2.3699 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0862 -0.4825 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2694 0.1959 -0.0174 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1915 1.3763 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1249 0.2469 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 -1.2085 -0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1114 2.4158 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 1.3109 -1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2939 2.7704 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7205 -2.3241 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7007 3.4088 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9442 -0.9868 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4595 0.6631 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3314 -0.3052 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7806 0.4115 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9749 -1.4478 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8254 -2.2165 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7529 -2.8949 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5318 -3.9800 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5042 -2.8038 2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4171 0.5415 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2209 -0.9298 2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0620 1.2999 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 -1.4692 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9688 2.0971 -2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0220 1.4560 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8656 0.3555 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4841 2.9542 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 3.5444 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2483 2.9153 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7636 -3.2862 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9835 -2.4083 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7110 -2.1729 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3394 1.1933 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 3.6960 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8403 2.9781 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3244 4.3033 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4196 -2.0462 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 47 1 0 0 0 0
4 19 1 0 0 0 0
4 51 1 0 0 0 0
5 18 2 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 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 21 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 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 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
4.2 InChl
InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1
4.3 InChlKey
RKDOFSJTBIDAHX-OFSOMGBPSA-N
4.4 Canonical SMILES
CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O
4.5 lsomeric SMILES
C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)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
