3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 41 0 1 0 0 0 0 0999 V2000
-4.9888 1.3349 -0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 1.8064 0.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4713 -0.3082 -0.5352 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4663 -2.0366 -0.1361 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.0805 0.1987 0.4875 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8237 -0.6647 -0.5621 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3485 -0.5797 1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5651 -2.0267 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4248 0.0927 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3366 -0.4148 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0688 -2.2981 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6416 1.5998 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9066 -1.1639 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6211 1.0608 -0.8758 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7636 1.9867 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3373 1.1338 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2697 -1.3562 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 0.9055 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1251 -0.3013 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 1.0310 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4654 -0.4690 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 -0.2227 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5211 -0.5052 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8624 -2.7165 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5686 -2.3578 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8089 -0.6926 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8228 -1.0438 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 -2.4870 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2946 -3.2195 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1298 2.3358 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4592 1.2629 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0803 3.0225 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0314 2.0976 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6396 -2.3037 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1723 2.2514 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5363 0.9726 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2906 1.5439 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 35 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 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 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 2 0 0 0 0
12 30 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol
4.2 InChl
InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2
4.3 InChlKey
RPAORVSEYNOMBR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN2CC3=CC4=C(C=C3C15C2CC(C=C5)O)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
