3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 43 0 1 0 0 0 0 0999 V2000
0.4899 -2.9805 -0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3562 -2.9747 -0.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 -1.1702 1.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5768 0.7237 -0.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2109 1.5502 -0.4883 N 0 0 2 0 0 0 0 0 0 0 0 0
1.9734 0.2979 0.2652 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8636 0.7747 1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8490 -0.6494 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2439 -0.5950 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1411 2.3240 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7884 1.9839 1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0306 2.3762 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5635 -0.2396 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2406 -1.9058 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0229 1.6963 -1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6923 -1.9559 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9754 0.8804 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5188 -0.9695 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3336 1.2485 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8396 -0.5756 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2365 0.5030 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9792 -0.3429 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1474 0.0052 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8423 1.0905 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8770 -0.6309 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8462 -0.2989 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1162 3.4040 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 2.0057 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2767 2.8175 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 1.7523 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 3.2657 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5409 2.7407 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 1.0711 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5054 2.4760 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2359 -1.8204 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6694 2.1021 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4182 -2.6904 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7098 -0.9731 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4574 0.0946 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 37 1 0 0 0 0
2 16 2 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,13,15(19)-tetraen-4-one
4.2 InChl
InChI=1S/C17H17NO4/c19-12-8-17-3-1-4-18(17)5-2-10-6-13-14(22-9-21-13)7-11(10)15(17)16(12)20/h6-7,20H,1-5,8-9H2
4.3 InChlKey
FDWVASNYLQYPMN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC23CC(=O)C(=C2C4=CC5=C(C=C4CCN3C1)OCO5)O
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
