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
0.4148 -0.6790 2.5242 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0918 -2.1465 -0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2404 0.3849 -0.7771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2456 1.0877 -1.2006 N 0 0 1 0 0 0 0 0 0 0 0 0
5.7969 1.6685 0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4337 1.3926 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9575 1.2156 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 0.4548 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9405 0.2674 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -0.0477 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7739 0.0255 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0791 0.4085 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1673 1.9847 -2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0594 -0.4367 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0486 -0.3339 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1267 0.3787 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5613 1.6966 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4068 -0.1490 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 -1.8215 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2766 -0.1235 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1184 -1.2441 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 1.1211 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2854 -2.3379 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3354 -1.5001 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4066 -1.0693 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2714 1.2960 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9832 0.2008 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4309 -3.4093 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7555 1.7148 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 1.3197 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3947 2.4244 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 1.0136 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0617 2.2428 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8313 -0.7003 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0501 1.8682 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0922 3.0373 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7013 1.7383 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9969 -1.0460 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1419 2.6333 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3829 2.4772 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3317 -2.4884 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0945 0.5279 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6198 -2.2076 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4505 1.9859 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3541 -3.4051 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2146 -1.9224 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6559 2.3098 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1202 -4.1507 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2240 -3.7146 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5335 -3.4220 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7631 1.6765 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1667 2.3855 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8584 2.0923 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 25 1 0 0 0 0
2 28 1 0 0 0 0
3 27 1 0 0 0 0
3 29 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 40 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 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(1H-indol-3-ylmethylidene)-1-methylpiperidin-4-one
4.2 InChl
InChI=1S/C24H24N2O3/c1-26-14-18(10-16-8-9-22(28-2)23(11-16)29-3)24(27)19(15-26)12-17-13-25-21-7-5-4-6-20(17)21/h4-13,25H,14-15H2,1-3H3/b18-10+,19-12+
4.3 InChlKey
JYOLPDWVAMBMQN-UBIAKTOFSA-N
4.4 Canonical SMILES
CN1CC(=CC2=CC(=C(C=C2)OC)OC)C(=O)C(=CC3=CNC4=CC=CC=C43)C1
4.5 lsomeric SMILES
CN1C/C(=C\C2=CC(=C(C=C2)OC)OC)/C(=O)/C(=C/C3=CNC4=CC=CC=C43)/C1
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
