3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-2.2460 1.5883 1.9541 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0043 0.2115 0.2827 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3486 1.4318 -0.2356 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.0176 -0.3324 1.8963 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6953 0.6802 -1.1072 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5649 0.0925 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6940 2.2147 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2231 0.2923 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2346 2.6101 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8033 1.4411 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5833 -1.4758 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0353 0.6034 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9372 0.5507 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3794 0.2202 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2974 -2.1609 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 0.8379 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8855 -2.1855 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5695 0.8243 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8872 0.2292 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3135 -3.5556 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1240 1.2933 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 -3.5802 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8809 1.2797 -1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5728 -0.3845 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5887 0.8624 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6156 -4.2653 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6582 1.5142 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9550 -0.3610 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6410 0.2641 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9230 -0.8677 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9846 0.8881 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2022 -0.7612 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0153 0.3553 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 2.6519 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0702 2.6264 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0197 -0.6459 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2248 0.2141 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1373 3.5050 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2223 2.8136 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1724 1.4801 -1.3104 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1692 2.3493 0.2203 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0270 0.1862 1.4807 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0510 -0.7190 -0.0183 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8376 -1.6409 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4557 0.6460 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 -1.7273 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0201 0.6264 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5718 -0.1211 2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 -1.1924 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8669 -4.0894 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7326 1.4674 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3714 -4.1338 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3003 1.4443 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0410 -0.8603 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0492 1.3443 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 -5.3513 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6806 1.8651 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7315 -1.8940 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9590 -0.2003 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5292 1.3800 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0577 -0.4608 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4463 -1.7208 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 29 1 0 0 0 0
2 32 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 13 1 0 0 0 0
4 48 1 0 0 0 0
4 49 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 14 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
14 19 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 45 1 0 0 0 0
17 22 2 0 0 0 0
17 46 1 0 0 0 0
18 23 2 0 0 0 0
18 47 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 26 2 0 0 0 0
20 50 1 0 0 0 0
21 27 2 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
23 27 1 0 0 0 0
23 53 1 0 0 0 0
24 28 1 0 0 0 0
24 54 1 0 0 0 0
25 31 2 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
M ISO 4 40 2 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
2,2-diphenyl-2-[1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide
4.2 InChl
InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/i13D2,16D2
4.3 InChlKey
HXGBXQDTNZMWGS-MIMPEXOTSA-N
4.4 Canonical SMILES
C1CN(CC1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5
4.5 lsomeric SMILES
[2H]C([2H])(C1=CC2=C(C=C1)OCC2)C([2H])([2H])N3CCC(C3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C(=O)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
