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
5.3686 -0.4413 -0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1846 0.1761 1.3299 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1923 -1.7517 1.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0338 -0.2211 -0.1204 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 0.3431 -0.8599 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6933 -0.9335 -1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4506 -1.4208 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9756 0.7650 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0821 0.1543 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4622 1.8372 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1530 1.4467 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2688 0.0295 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2471 -0.6515 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6127 -0.2554 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 -1.0955 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7829 0.9514 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9686 -0.7288 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0459 1.3183 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 0.4780 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5306 1.1121 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4448 -1.7239 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3859 -0.6592 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 -1.7638 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7005 -2.1737 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9511 2.7841 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5371 2.0529 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0926 -0.6532 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6027 -2.0412 0.9503 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9602 1.6270 -0.6731 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8197 -1.3828 0.1265 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1783 2.2558 -1.4635 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1220 0.7632 -1.0805 H 1 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
M ISO 5 28 2 29 2 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
5-(2,3,4,5,6-pentadeuteriobenzoyl)-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)/i1D,2D,3D,4D,5D
4.3 InChlKey
OZWKMVRBQXNZKK-RALIUCGRSA-N
4.4 Canonical SMILES
C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)C2=CC=C3N2CCC3C(=O)O)[2H])[2H]
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
