3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-1.5967 1.5083 0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8033 -0.1011 -0.0348 N 0 0 1 0 0 0 0 0 0 0 0 0
8.9314 -1.3053 -0.3688 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5978 -0.5562 -1.1841 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9401 -0.9176 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1172 -1.0470 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6201 -1.2319 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3712 -0.0558 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7551 0.5025 -2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5887 0.3075 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0947 0.3234 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 -0.6390 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0685 -0.0088 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2554 1.3095 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 -0.4061 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 2.2738 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3724 0.5414 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0065 1.8571 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7636 0.1497 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7677 1.0861 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 -1.1632 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1077 0.7088 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4371 -1.5404 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4424 -0.6045 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8151 -0.9910 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1624 -1.4647 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3956 -1.7791 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6572 -0.0892 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8804 -0.6621 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6128 -2.0116 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1545 -0.5329 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9256 -2.2470 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1598 0.6956 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 -1.0176 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4494 0.1580 -3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1478 1.4405 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7988 0.7207 -2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9075 1.2899 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7667 -0.4101 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3094 -1.6680 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6675 -1.4271 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3808 3.2898 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7293 2.5983 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5565 2.1109 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3504 -1.9185 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8805 1.4475 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6830 -2.5661 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 25 3 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile
4.2 InChl
InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m1/s1
4.3 InChlKey
KFHYZKCRXNRKRC-MRXNPFEDSA-N
4.4 Canonical SMILES
CC1CCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C#N
4.5 lsomeric SMILES
C[C@@H]1CCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C#N
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
