3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
-6.7352 -1.1704 0.6508 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2694 1.1751 -1.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3341 1.2222 -0.4975 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3157 0.4260 -0.3492 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2863 -0.0291 -1.3169 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0104 -1.4897 -1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 0.0624 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4130 -0.9917 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -2.5081 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 -2.4110 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6233 -0.4467 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 0.9411 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7826 -0.9974 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8962 0.9973 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5725 1.8038 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 1.3772 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8161 -0.1455 1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0534 0.6756 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7102 1.2335 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3785 0.5895 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6904 0.9357 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1717 1.2597 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -0.6337 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5628 -0.0746 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1562 -0.5650 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3788 -1.2361 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2222 0.6129 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 -1.7033 -2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 -1.6328 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8978 -2.3342 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2232 -3.5249 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5307 -2.8865 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2003 -2.9612 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0055 2.1490 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5157 0.2735 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8801 -2.0707 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4926 2.8777 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8726 2.4639 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1745 1.1950 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7112 -0.5661 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5250 1.8770 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0049 1.9649 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6878 0.7357 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 2.2087 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0291 0.3823 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3614 -0.4664 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2802 -1.0174 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4608 -2.1959 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 14 2 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 14 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 15 2 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 25 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetamide
4.2 InChl
InChI=1S/C22H22N2O2/c25-21(13-14-8-9-20-15(12-14)10-11-26-20)23-19-7-3-5-17-16-4-1-2-6-18(16)24-22(17)19/h1-2,4,6,8-9,12,19,24H,3,5,7,10-11,13H2,(H,23,25)
4.3 InChlKey
FTLRGKHCOXIBBK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(C2=C(C1)C3=CC=CC=C3N2)NC(=O)CC4=CC5=C(C=C4)OCC5
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
