3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
-4.5937 1.6593 0.6777 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0339 1.8033 -0.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8177 -2.3549 0.6109 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9644 -0.7143 0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 -0.2306 0.3004 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7181 -0.3035 1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1798 -0.2806 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0946 -0.6903 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1039 -1.1450 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7611 -1.1226 -1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3605 -1.4096 -1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 1.1726 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -1.2830 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4518 -0.1748 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0843 1.0195 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6916 -0.4243 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 2.0440 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6374 0.6003 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3065 1.8344 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1326 -0.8706 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0224 -1.2625 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0846 0.4874 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 0.7301 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6937 -0.9745 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 -1.2260 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2398 -1.7738 -2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8247 2.5818 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1009 1.2150 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9733 -1.3748 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 3.0053 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6316 0.4376 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0429 2.6321 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 27 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
4.2 InChl
InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1
4.3 InChlKey
OZWKMVRBQXNZKK-LLVKDONJSA-N
4.4 Canonical SMILES
C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O
4.5 lsomeric SMILES
C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)[C@@H]1C(=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
