3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
5.6113 -0.0473 -0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8521 2.2730 0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 -0.4576 -1.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4894 -1.9733 -0.1136 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.8332 -0.7656 0.4260 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3223 -3.0812 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7501 -2.9803 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 -0.6894 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3319 -1.5973 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4924 -0.4956 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8985 -2.1557 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7084 -1.3963 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0509 0.7845 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2584 -0.1117 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4310 0.9785 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7167 -1.0250 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2540 2.2782 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0349 1.1366 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1264 2.3899 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8376 0.2077 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8797 0.3175 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7571 1.0303 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8697 1.2770 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7470 1.9899 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8033 2.1132 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0951 -4.0458 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3349 -3.0756 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 -3.2486 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3824 -3.7030 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1975 -0.6093 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4862 0.1528 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 -3.0872 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0332 -2.2041 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3540 -2.2469 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4061 1.6354 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1958 2.1365 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3462 3.2108 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3290 1.4122 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9816 0.9072 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2337 1.6568 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1673 3.3762 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9637 -1.3353 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9410 -0.3286 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9734 0.9980 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6922 1.3732 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6966 2.6420 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5740 2.8604 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 16 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide
4.2 InChl
InChI=1S/C20H22N2O3/c23-20(21-17-5-2-1-3-6-17)14-22-8-7-15-11-18-19(12-16(15)13-22)25-10-4-9-24-18/h1-3,5-6,11-12H,4,7-10,13-14H2,(H,21,23)
4.3 InChlKey
GQGJCWGYQYFVOP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COC2=C(C=C3CN(CCC3=C2)CC(=O)NC4=CC=CC=C4)OC1
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
