3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
3.2156 -0.8282 0.9566 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7607 1.3323 0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9092 -0.8946 -1.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1015 -1.1841 -0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 2.9453 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1198 -1.0251 -0.8176 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 -1.0089 -0.1742 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0649 0.3081 -0.8787 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0178 -1.5463 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7971 -0.0314 -1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1996 -1.3713 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7777 -2.3831 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5659 -0.9424 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 2.6119 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8403 -2.0415 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3132 -0.7281 2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6137 3.5768 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4878 -0.7178 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8298 -0.6028 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7585 0.4200 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4425 0.6502 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3713 1.6729 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 1.7881 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8298 -1.7139 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8920 0.6089 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6820 -1.1779 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9926 -2.6400 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1349 0.8220 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0260 -0.5159 -2.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3212 -3.3626 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2907 -2.7789 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1096 0.2750 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 -1.4863 2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3871 -0.8192 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 3.4670 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2430 3.3994 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7830 4.5990 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4107 -1.4807 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7163 0.3541 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4874 0.7399 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8043 2.5585 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1905 2.7636 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 11 2 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
12 15 2 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4R)-4-acetyloxy-1-[(Z)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate
4.2 InChl
InChI=1S/C17H19NO5/c1-12(19)22-15-10-18(11-16(15)23-13(2)20)17(21)9-8-14-6-4-3-5-7-14/h3-9,15-16H,10-11H2,1-2H3/b9-8-/t15-,16+
4.3 InChlKey
BLUFKOASZPTGNZ-QGDQWMDISA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1CN(C[C@@H]1OC(=O)C)C(=O)/C=C\C2=CC=CC=C2
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
