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
-1.2837 -3.7954 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0944 0.5946 -0.7228 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4064 1.9341 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0586 2.3612 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0727 2.9227 -1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3818 3.7885 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3684 4.3491 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0830 4.7746 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3949 -0.3751 0.2525 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9004 -0.4560 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 -1.7958 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3626 -1.7366 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2218 -2.6210 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8098 0.5502 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2328 -2.3118 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7071 -2.0573 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1757 0.2513 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6202 -1.0416 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 -1.5768 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 -0.9850 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 -1.4921 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2973 -0.2897 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2561 -0.7965 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8751 -0.1953 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4796 2.0163 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1534 2.3030 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3427 1.7330 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3161 2.6396 -2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 2.8958 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0199 4.0877 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4751 3.8265 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4611 4.4192 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 5.0390 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3074 5.7735 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1774 4.8466 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0269 -0.1957 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1999 0.3272 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5425 1.5216 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3634 -3.3623 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 -3.0570 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 1.0186 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6860 -1.2527 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6603 -1.0522 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 -1.9560 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7792 0.1787 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 -0.7226 2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8070 0.3465 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 37 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 41 1 0 0 0 0
18 42 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 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one
4.2 InChl
InChI=1S/C22H23NO/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,21,23H,2,5-6,11-12H2/b20-15+
4.3 InChlKey
XJDKPLZUXCIMIS-HMMYKYKNSA-N
4.4 Canonical SMILES
C1CCC(CC1)NC2C3=CC=CC=C3C(=O)C2=CC4=CC=CC=C4
4.5 lsomeric SMILES
C1CCC(CC1)NC\2C3=CC=CC=C3C(=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
