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
-5.3659 -0.4466 -0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1845 0.1751 1.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1914 -1.7514 1.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0337 -0.2199 -0.1204 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1849 0.3441 -0.8602 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6921 -0.9316 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4502 -1.4193 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9756 0.7661 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0819 0.1551 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4626 1.8380 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 1.4473 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2682 0.0292 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2467 -0.6509 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6126 -0.2549 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 -1.0952 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7824 0.9509 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9681 -0.7294 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0449 1.3167 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1378 0.4766 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5307 1.1133 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4433 -1.7222 -1.6851 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3839 -0.6561 -2.6102 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6477 -1.7622 -1.4761 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7007 -2.1723 -0.0662 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9516 2.7847 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5366 2.0533 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0890 -0.6615 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6028 -2.0403 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9596 1.6264 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8192 -1.3835 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1769 2.2535 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1206 0.7609 -1.0843 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
M ISO 4 21 2 22 2 23 2 24 2
4. 国际命名与标识
4.1 IUPAC Name
5-benzoyl-2,2,3,3-tetradeuterio-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)/i8D2,9D2
4.3 InChlKey
OZWKMVRBQXNZKK-LZMSFWOYSA-N
4.4 Canonical SMILES
C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O
4.5 lsomeric SMILES
[2H]C1(C(C2=CC=C(N2C1([2H])[2H])C(=O)C3=CC=CC=C3)C(=O)O)[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
