3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-5.0775 2.1425 -0.6389 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2067 0.1841 -0.0799 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0004 -2.0126 0.1310 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 2.6972 0.0595 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8815 0.6026 0.4522 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4937 -0.2805 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8044 1.5717 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 -0.8799 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 -1.6616 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6893 2.4690 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7533 0.3344 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0873 -0.7793 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9804 1.7807 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 -2.4858 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8678 -0.5149 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7235 -1.8948 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7094 -0.8469 -1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 -0.6142 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8599 -0.5834 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3447 -0.4792 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0981 -0.7489 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 -0.5161 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3234 1.8880 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3410 0.6281 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8299 1.8493 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2239 1.6660 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8550 2.0576 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2212 3.4532 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2183 3.6674 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3548 -3.5604 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8766 -0.1068 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1286 -0.9753 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3695 -0.5625 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6070 -2.5188 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7604 -1.4403 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6541 -0.3466 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5721 -0.8041 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8067 -0.4014 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2460 1.9630 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5173 2.0994 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7692 2.6998 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7621 -0.3232 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7482 1.4051 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6994 0.8156 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 8 2 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
18 22 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(dimethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
4.2 InChl
InChI=1S/C19H20N4O/c1-22(2)12-13-6-8-14(9-7-13)18-21-16-5-3-4-15-17(16)23(18)11-10-20-19(15)24/h3-9H,10-12H2,1-2H3,(H,20,24)
4.3 InChlKey
SEKJSSBJKFLZIT-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CC1=CC=C(C=C1)C2=NC3=CC=CC4=C3N2CCNC4=O
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
