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
-4.5941 1.6600 -0.6749 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 1.8028 0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8187 -2.3554 -0.6104 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9640 -0.7151 -0.2773 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2568 -0.2298 -0.3016 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7169 -0.3022 -1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1786 -0.2813 -1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0945 -0.6908 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1038 -1.1463 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7614 -1.1234 1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3611 -1.4109 1.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5868 1.1734 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4296 -1.2838 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 -0.1749 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0828 1.0192 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6914 -0.4236 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0277 2.0447 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6364 0.6017 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 1.8359 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 -0.8691 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0822 0.4897 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0223 -1.2603 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6931 -0.9758 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7703 0.7289 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4259 -1.2264 2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2389 -1.7751 2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8261 2.5817 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0992 1.2141 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9738 -1.3740 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7696 3.0059 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 0.4396 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0402 2.6342 0.0550 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
(1S)-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-/m0/s1
4.3 InChlKey
OZWKMVRBQXNZKK-NSHDSACASA-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
