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
-5.2518 -2.0584 0.7223 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.5882 3.7350 -0.5655 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1868 -0.5068 -0.7906 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2197 -1.8818 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 -2.8549 -1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3707 -2.0492 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4765 -4.2994 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4838 -3.4947 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6140 -4.4682 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4002 0.3881 0.2023 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9067 0.3313 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1269 1.8481 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4804 1.5724 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4227 2.5632 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7235 -0.7611 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0487 2.4764 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8478 1.7705 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1104 -0.5867 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6675 0.6686 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3736 1.8556 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9442 1.7817 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0566 1.3419 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1981 1.1941 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3105 0.7542 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8813 0.6804 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6806 -2.1894 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2513 -2.6044 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 -2.7698 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2449 -1.4115 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3196 -1.7572 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6401 -4.9626 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4689 -4.6057 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5987 -3.7526 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3524 -3.5956 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5733 -4.3038 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 -5.4971 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0540 0.1994 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3441 -0.4543 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3563 -1.7265 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0858 3.5407 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2755 2.7409 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7465 0.7981 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 2.1770 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6250 1.3925 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6422 1.1359 2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8421 0.3536 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8572 0.2223 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 6 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 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 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
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
15 18 2 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-2-benzylidene-5-bromo-3-(cyclohexylamino)-3H-inden-1-one
4.2 InChl
InChI=1S/C22H22BrNO/c23-16-11-12-18-19(14-16)21(24-17-9-5-2-6-10-17)20(22(18)25)13-15-7-3-1-4-8-15/h1,3-4,7-8,11-14,17,21,24H,2,5-6,9-10H2/b20-13+
4.3 InChlKey
JGWQWVVSCQBAFC-DEDYPNTBSA-N
4.4 Canonical SMILES
C1CCC(CC1)NC2C3=C(C=CC(=C3)Br)C(=O)C2=CC4=CC=CC=C4
4.5 lsomeric SMILES
C1CCC(CC1)NC\2C3=C(C=CC(=C3)Br)C(=O)/C2=C/C4=CC=CC=C4
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
