3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-0.4919 -1.4857 2.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3546 -2.0381 -1.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2875 -3.5998 -2.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4333 0.3543 1.1126 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7104 1.2172 1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5503 -1.8749 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4176 -0.9870 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5964 0.9899 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0055 0.9915 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0753 -3.3124 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5111 1.7969 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1174 1.3203 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0322 -3.5120 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 0.8256 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1381 0.4892 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6448 2.4073 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3144 1.1488 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9873 1.4388 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3389 0.3167 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8827 2.2259 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 1.9364 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9397 1.7818 -1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4267 0.6469 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3824 -3.0777 -1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 2.2768 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9019 1.0175 2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9586 -1.5427 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3442 -1.8463 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7282 -3.6937 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9374 -3.9311 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3033 -4.5727 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9483 -2.9846 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 0.2642 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0983 0.2316 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5780 3.0183 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3911 1.3930 -2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9529 1.3105 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 -0.0742 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7678 2.6996 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3643 0.5084 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 -1.7596 -2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 24 1 0 0 0 0
2 41 1 0 0 0 0
3 24 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 2 0 0 0 0
11 21 1 0 0 0 0
12 17 2 0 0 0 0
12 22 1 0 0 0 0
13 24 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 23 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 3 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-oxopentanoic acid
4.2 InChl
InChI=1S/C20H17NO3/c22-19(10-5-11-20(23)24)21-14-17-8-2-1-6-15(17)12-13-16-7-3-4-9-18(16)21/h1-4,6-9H,5,10-11,14H2,(H,23,24)
4.3 InChlKey
KDYPHAQTQRXDCD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCCC(=O)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
