3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-2.3906 2.7790 -0.6711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 1.2262 -2.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3060 -1.6484 0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6414 0.7308 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1306 0.0132 1.4737 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6890 0.0719 -1.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4171 1.6013 1.0782 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0076 2.1943 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9992 1.3939 1.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4113 2.7081 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5307 -0.6964 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1092 -0.9173 1.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7837 -1.4625 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0774 1.5191 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 -0.4668 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2638 -1.4054 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8200 -2.8773 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1984 0.5446 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 -2.8003 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5492 -3.5400 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 0.6811 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7252 0.3509 -2.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6983 1.1443 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0154 3.2025 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3932 2.3000 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9697 1.8967 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6794 1.3775 2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1550 3.6803 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4301 2.4486 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4984 -0.4725 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6591 -1.7351 2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9016 -0.8937 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2547 -3.4831 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8013 1.5568 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9865 0.5545 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8574 -3.2994 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5519 -4.6245 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7298 0.4273 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9196 1.7728 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3649 0.2922 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 -0.1328 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0897 -0.0519 -3.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 1.4255 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
4.2 InChl
InChI=1S/C16H21N3O3/c1-17(2)10-15(20)18-8-7-13-11-22-16(21)19(13)14-6-4-3-5-12(14)9-18/h3-6,13H,7-11H2,1-2H3/t13-/m0/s1
4.3 InChlKey
PYHCXQYPCVBLGG-ZDUSSCGKSA-N
4.4 Canonical SMILES
CN(C)CC(=O)N1CC[C@H]2COC(=O)N2C3=CC=CC=C3C1
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
