3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
1.5144 1.1598 1.9118 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2461 1.6026 -0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3113 -2.8494 0.5764 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9085 -0.5127 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1813 0.7561 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 -0.6233 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 0.2231 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3382 -1.6254 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1550 -1.6306 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5105 1.5488 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7868 1.3532 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8552 -2.8795 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8482 1.1855 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5440 2.3656 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9731 -1.5706 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1971 2.7148 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6491 0.0815 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2233 3.1249 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 -1.7021 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6251 2.8259 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1963 -0.8777 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7850 -3.7258 1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 -3.2426 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9982 2.2980 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 -1.5876 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7443 -0.7809 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6192 -2.6078 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4981 1.4580 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 2.3013 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4963 -3.7940 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4259 -2.8853 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 0.6200 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3522 -2.2180 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0539 3.3091 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3244 0.7351 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 4.0405 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7742 -2.4423 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6815 3.9207 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 2.5168 -2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2739 -0.9691 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8774 -3.6854 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4880 -4.7690 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3939 -3.3969 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6065 -4.2513 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0011 -3.2237 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6479 -2.5449 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8031 2.5935 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 24 2 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 2 0 0 0 0
5 10 2 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 15 2 0 0 0 0
7 11 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
20 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
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetaldehyde
4.2 InChl
InChI=1S/C21H23NO2/c1-22(2)12-5-8-19-18-7-4-3-6-17(18)15-24-21-10-9-16(11-13-23)14-20(19)21/h3-4,6-10,13-14H,5,11-12,15H2,1-2H3/b19-8-
4.3 InChlKey
CTBUVTVWLYTOGO-UWVJOHFNSA-N
4.4 Canonical SMILES
CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC=O
4.5 lsomeric SMILES
CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC=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
