3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
-5.7845 3.7529 0.2647 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0873 2.5684 -1.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5237 0.9679 -0.3071 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0817 -2.5198 1.3589 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8470 0.6324 -0.1652 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0538 0.7820 -0.7657 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1693 -0.7996 0.8741 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 0.1184 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1051 -0.8205 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 1.5811 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 -0.4605 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 1.8820 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3314 -0.3127 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4434 0.6712 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5011 -1.7752 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5116 0.5413 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7046 -0.5855 -1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5027 -1.4484 -1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0609 -2.3239 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7995 1.4674 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4582 1.7590 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 1.5102 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1922 -3.7138 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4803 2.7081 1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5231 2.5847 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7726 -4.4989 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2287 -3.8592 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9600 -0.2899 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7955 -0.1190 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5314 -0.7183 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9154 -1.8807 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6533 1.8419 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4787 2.2921 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0198 -1.1322 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7582 -0.6205 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0084 1.7757 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 2.9180 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5086 -1.2305 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0717 -0.1378 -2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6640 -0.8310 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7841 -2.0774 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7293 1.8452 2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3715 1.4127 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6228 -4.1932 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 3.5218 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8684 -5.5781 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8847 -4.4252 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1624 -0.5244 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8306 -0.2763 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 20 2 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 28 1 0 0 0 0
6 29 2 0 0 0 0
7 28 2 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 21 1 0 0 0 0
15 19 2 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 26 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 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)piperidin-1-yl]-(1,2,4-triazol-1-yl)methanone
4.2 InChl
InChI=1S/C22H20ClN5O/c23-18-5-6-19-17(12-18)4-3-16-2-1-9-25-21(16)20(19)15-7-10-27(11-8-15)22(29)28-14-24-13-26-28/h1-2,5-6,9,12-14H,3-4,7-8,10-11H2
4.3 InChlKey
GAVZCGTYRWKKDV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)C(=O)N4C=NC=N4)C5=C1C=CC=N5
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
