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
-4.5944 1.6943 0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0057 1.7621 -0.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8162 -2.3545 0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 -0.7134 0.2798 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2588 -0.2292 0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7181 -0.3010 1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1799 -0.2786 1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0966 -0.6898 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1018 -1.1450 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 -1.1233 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3638 -1.4107 -1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 1.1738 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4276 -1.2829 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4503 -0.1751 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 1.0190 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 -0.4242 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0277 2.0436 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6363 0.6006 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3046 1.8344 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1348 -0.8679 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0226 -1.2590 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0847 0.4916 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7724 0.7321 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6933 -0.9720 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4293 -1.2273 -2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2357 -1.7757 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8064 2.6152 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0983 1.2143 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9729 -1.3745 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7698 3.0046 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6309 0.4383 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0409 2.6323 -0.0593 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
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)
4.3 InChlKey
OZWKMVRBQXNZKK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O
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
