3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-3.1271 3.1015 -0.3184 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9959 -3.0392 0.3696 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6901 -0.8773 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8396 1.2288 -0.0204 N 0 0 2 0 0 0 0 0 0 0 0 0
3.5879 2.6364 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1321 2.8248 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1422 2.1162 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9981 0.7979 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2436 1.5977 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5535 1.1959 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1538 0.1066 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2533 1.0017 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2448 2.4794 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5893 -0.3237 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4566 0.7530 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6772 1.9880 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6473 -0.4351 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0962 -1.6048 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8292 0.6037 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4820 -1.7824 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3409 -0.6871 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5511 -1.3507 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1087 -0.8505 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9164 -2.6819 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4739 -2.1815 -1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3778 -3.0973 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1581 -3.7998 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4972 0.2798 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2398 2.9661 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7993 3.2813 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9191 3.9006 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0175 2.4441 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0124 -0.2951 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3679 1.1983 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8945 0.7569 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7757 -0.1748 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5917 -0.3799 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8825 1.6080 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5256 1.3294 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4542 3.5316 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4334 -2.4503 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4279 1.4921 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2032 -1.0403 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1863 -0.1481 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8437 -3.3944 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8326 -2.5051 -2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6627 -4.1336 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8418 -3.2946 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1902 -3.9646 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5851 -4.7704 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4088 0.9865 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2932 0.7486 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5397 -0.0545 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 21 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 10 2 0 0 0 0
7 13 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 11 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-2-[(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one
4.2 InChl
InChI=1S/C24H25NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-8,12,14-15H,9-11,13,16H2,1-2H3/b20-12+
4.3 InChlKey
COHPXOXOTGQWNU-UDWIEESQSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CC(=CC3=CCN(CC3)CC4=CC=CC=C4)C2=O)OC
4.5 lsomeric SMILES
COC1=C(C=C2C(=C1)C/C(=C\C3=CCN(CC3)CC4=CC=CC=C4)/C2=O)OC
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
