3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-1.4046 2.5292 0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6303 1.4388 -1.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2255 0.5235 1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6662 -0.8757 -0.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 3.0056 -0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 -2.3003 0.2870 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.7113 -0.9707 0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6955 0.2200 0.5499 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0523 -1.2345 2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3476 1.2806 -0.3748 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1026 -3.3019 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6198 -2.6468 2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9243 -0.4634 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 -0.1294 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9654 -2.5761 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7178 0.7430 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1371 -1.5212 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 -0.9481 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7972 0.4003 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 -1.2346 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0834 0.0963 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3346 -0.7000 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1992 3.1176 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1391 1.7065 -2.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2256 -0.0978 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2971 3.9390 1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 0.6525 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7598 -0.5118 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1457 -1.2090 2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8131 1.4046 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5495 -4.2200 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9502 -3.5634 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 -3.1808 3.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7154 -2.6208 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8530 -1.0107 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8988 -2.7276 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4177 -3.5264 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7750 -0.7076 -2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2636 -1.9771 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6323 1.0241 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 -1.8601 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7345 0.8059 -3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3884 2.5034 -2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 2.0582 -3.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8432 -0.7545 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8633 0.6852 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5649 3.2979 2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 4.7302 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 4.4002 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
23 26 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) acetate
4.2 InChl
InChI=1S/C20H23NO5/c1-12(22)26-19-17(23-2)10-20-5-3-6-21(20)7-4-13-8-15-16(25-11-24-15)9-14(13)18(19)20/h8-10,18-19H,3-7,11H2,1-2H3
4.3 InChlKey
WZFZRXGNVSHCOI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4
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
