3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 1 0 0 0 0 0999 V2000
4.7168 0.1191 0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6826 1.8281 1.2499 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6014 0.2546 -0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7756 -0.3128 -0.6923 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2683 0.8850 -1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0211 1.4166 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5557 -0.7169 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4742 -0.1004 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0409 -1.7567 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 -1.3631 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7065 0.6960 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0525 0.2520 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1625 1.0853 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1868 -0.9915 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4069 0.6751 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4309 -1.4019 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5410 -0.5686 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2074 -1.1072 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9600 0.5224 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0192 1.6686 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2663 2.2087 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2237 1.7231 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5380 -2.6845 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0194 -1.9471 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4810 0.4822 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0875 2.0591 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3492 -1.6643 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2713 1.3238 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5352 -2.3682 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5095 -0.8877 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 25 1 0 0 0 0
2 11 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7-hydroxy-6,7-dihydro-5H-pyrrolizin-3-yl)-phenylmethanone
4.2 InChl
InChI=1S/C14H13NO2/c16-13-8-9-15-11(13)6-7-12(15)14(17)10-4-2-1-3-5-10/h1-7,13,16H,8-9H2
4.3 InChlKey
PPQHNULBCSHICE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1O
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
