3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
5.2084 2.9928 0.1063 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.7610 1.8200 -0.3595 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4279 1.6444 -0.4463 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 -2.3079 1.4608 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0499 0.4231 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3708 -0.2906 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 1.9273 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1176 -0.2273 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3550 0.1839 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1609 2.3589 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3841 0.5417 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0301 -1.7007 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4133 0.1844 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4082 -1.0067 -1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0753 -1.6670 -1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 -2.3948 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5883 1.6522 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5950 0.9602 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3761 -3.7877 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6397 2.3124 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7596 2.4081 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7645 2.0629 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1747 -4.4338 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 -3.6557 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3715 -1.3752 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7746 -0.0532 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4790 2.2924 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2663 2.4837 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0370 -0.1523 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 -0.2367 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3300 3.4399 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7828 2.1342 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8473 -0.6757 -2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0885 -1.7614 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2439 -2.3771 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3563 -0.9319 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8859 1.9013 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3958 0.6866 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7183 -4.3775 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5087 3.4059 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8786 3.2468 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2675 -5.5135 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0400 -4.1099 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 20 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 12 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbaldehyde
4.2 InChl
InChI=1S/C20H19ClN2O/c21-17-5-6-18-16(12-17)4-3-15-2-1-9-22-20(15)19(18)14-7-10-23(13-24)11-8-14/h1-2,5-6,9,12-13H,3-4,7-8,10-11H2
4.3 InChlKey
QGLIUOLEDZMNSF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)C=O)C4=C1C=CC=N4
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
