3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
-0.6843 -2.7391 -1.5217 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 -0.6986 -2.8061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2789 -0.9838 2.5213 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4892 0.7521 1.8880 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0820 1.3643 1.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 2.7128 -0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8400 1.8293 -0.2908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1896 -1.7189 0.5548 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3507 -1.5200 -0.8882 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5573 -0.6175 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8166 -2.6006 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1644 -2.5508 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9946 -0.3261 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 -0.8514 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1331 -1.0285 1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6126 -1.1326 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9686 -0.3237 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 -0.0924 -2.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0835 0.4845 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6800 -0.6008 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3928 0.9868 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 1.0204 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0702 0.6982 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4464 1.4681 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3370 0.7331 -1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0216 2.6413 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4480 -0.1342 2.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5897 3.2281 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4164 -3.6203 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9350 -2.3330 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1194 -3.0751 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9062 -3.0976 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9191 -0.3102 -3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 -3.3747 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1909 -1.1903 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9100 1.6102 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 1.1538 -2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9891 2.8335 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8381 3.4203 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0930 -1.1691 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4047 -0.0527 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5951 0.1576 3.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 3.6114 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9458 3.4356 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5463 3.7364 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 34 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
7 22 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
18 25 2 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
21 24 1 0 0 0 0
21 36 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene-2,10-dione
4.2 InChl
InChI=1S/C20H17NO7/c1-25-13-4-3-12-16(17(13)26-2)19(23)21-6-5-10-7-14-15(28-9-27-14)8-11(10)18(22)20(12,21)24/h3-4,7-8,24H,5-6,9H2,1-2H3
4.3 InChlKey
DJCOYPJXFKNBCF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C3(C(=O)C4=CC5=C(C=C4CCN3C2=O)OCO5)O)OC
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
