3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
1.8841 -1.1123 1.9637 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3825 2.0249 1.2030 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.8088 -2.5157 -1.6266 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9501 -1.3783 0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8712 3.0762 0.4750 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.3905 2.9925 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9251 1.6874 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 0.4733 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5635 1.6221 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 -0.7485 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 0.5130 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 -0.3328 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8334 -1.4990 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4374 3.0141 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3058 4.3664 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1227 -1.3935 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 -1.1735 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3168 -2.3064 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3380 1.3882 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 -2.6165 1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9964 -0.2616 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9857 -3.0223 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4704 -2.7459 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7207 1.4512 -1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5514 0.6282 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 -2.1310 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0362 3.8665 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0448 3.0713 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3252 1.5954 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3386 0.8853 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0631 2.5716 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3558 1.9912 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4973 3.2774 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8996 3.7319 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3983 4.3654 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8818 4.3866 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9309 5.1932 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0923 -2.3694 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8597 -1.4866 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8437 -0.6414 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7223 2.0309 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3467 -3.1763 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6637 -0.9161 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5592 -3.8976 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5716 -3.8369 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2867 -2.4835 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1432 2.1369 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6275 0.6664 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6639 -2.1179 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 5 1 0 0 0 0
3 26 1 0 0 0 0
3 49 1 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 31 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 19 2 0 0 0 0
12 16 1 0 0 0 0
12 21 2 0 0 0 0
13 20 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
M CHG 2 2 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine oxide
4.2 InChl
InChI=1S/C21H23NO4/c1-22(2,25)11-5-8-18-17-7-4-3-6-16(17)14-26-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-
4.3 InChlKey
TXKZPVWYFNGMCP-LSCVHKIXSA-N
4.4 Canonical SMILES
C[N+](C)(CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O)[O-]
4.5 lsomeric SMILES
C[N+](C)(CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O)[O-]
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
