3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-3.1783 -0.4472 -2.2323 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.0646 1.1631 1.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 -0.3763 0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2541 0.4194 0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1279 -1.4078 -1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2496 -0.2944 2.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3691 -0.3718 -0.8815 N 0 3 1 0 0 0 0 0 0 0 0 0
-2.1394 0.2303 -0.1832 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6486 1.4743 0.5529 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5182 0.5532 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 1.8889 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5168 -1.7603 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 -0.8714 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3239 -1.9659 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2825 -0.7036 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 0.1411 -0.0087 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6985 1.4512 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0054 -0.1965 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3335 -1.0832 -0.9175 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6877 1.8420 -1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4919 2.6488 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7743 -2.3341 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4596 0.5171 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8971 2.2687 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0392 0.1718 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1966 0.5755 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5408 2.3715 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5361 2.5557 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5413 -2.4772 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 -1.8127 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1131 -2.8932 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 -1.6305 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3815 0.0964 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2697 1.1076 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 1.2947 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1163 -0.8586 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7154 1.0926 -2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3981 2.7909 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7008 1.9591 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7653 2.4291 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4289 2.9655 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 3.5078 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6926 -2.1610 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9565 -3.1528 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9948 -2.6884 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0589 1.0846 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9555 -0.6931 -2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 16 1 0 0 0 0
4 46 1 0 0 0 0
5 19 1 0 0 0 0
5 47 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 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 20 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
M CHG 2 1 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
4.2 InChl
InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+,16?/m1/s1
4.3 InChlKey
DNAWGBOKUFFVMB-JXSDSIQZSA-N
4.4 Canonical SMILES
CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O
4.5 lsomeric SMILES
C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[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
