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
-3.2635 -1.4437 -1.7226 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.3106 1.9690 1.0802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5705 -0.0109 0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0811 0.6079 0.8964 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4615 1.0652 -1.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8727 -1.7309 -0.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 0.9368 2.3538 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5124 -0.7206 -0.5904 N 0 3 1 0 0 0 0 0 0 0 0 0
-2.3072 0.1587 -0.2210 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8330 1.5982 -0.2089 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6629 0.2278 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 1.5448 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 -1.6401 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7756 -0.3904 1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5526 -1.3803 1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 0.1327 1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8744 0.2342 0.1974 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7318 1.2345 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7735 0.4356 1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0506 -1.2651 -0.1762 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8197 2.6982 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8115 1.0068 -2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3685 -2.2465 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0762 -3.0218 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5893 0.0192 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0631 2.3156 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3026 -0.1786 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2267 0.3207 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6940 2.3822 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6347 1.5132 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7003 -2.6693 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 -1.4187 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3759 -1.9370 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6636 1.1931 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3101 -0.4124 2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6744 2.8678 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8993 -1.3307 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0394 2.9327 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 2.9366 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 3.3801 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 1.7575 -2.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8247 1.0688 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 0.0418 -2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 -2.4562 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 -1.8564 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 -3.2047 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8432 0.2409 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7679 1.3049 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9759 -3.7966 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2844 -3.1980 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0357 -3.1057 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
2 36 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 17 1 0 0 0 0
4 47 1 0 0 0 0
5 18 1 0 0 0 0
5 48 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 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 21 1 0 0 0 0
18 22 1 0 0 0 0
20 23 1 0 0 0 0
20 37 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 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
M CHG 2 1 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate
4.2 InChl
InChI=1S/C16H27NO7/c1-10(23-4)16(21,15(2,3)20)14(19)24-9-11-5-7-17(22)8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3
4.3 InChlKey
UPYLKTQCLCBJQP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])(C(C)(C)O)O)OC
4.5 lsomeric SMILES
-
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
