3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 39 0 0 0 0 0 0 0999 V2000
0.3231 -2.9139 -0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6617 -3.4242 -0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3505 3.5479 0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2397 -1.4266 -0.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8180 1.2870 -0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2168 2.9157 0.0975 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 -0.4588 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6122 0.5463 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8255 -0.0433 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 -1.7740 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9981 0.2199 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 1.3293 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 1.9094 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4185 -2.0836 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0901 2.3515 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3979 -1.1181 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9063 -0.9429 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4920 1.7725 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9514 1.2419 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3254 -3.9435 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2365 -0.5050 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5292 0.8510 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5137 2.5545 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7593 -1.8931 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4460 -1.4001 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7541 -2.0162 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 2.8350 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0154 1.0270 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2204 -4.5473 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1578 -4.5880 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2218 3.3753 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8256 2.2593 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9766 -2.3932 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1824 -1.0647 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5538 -2.6145 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 2 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 22 1 0 0 0 0
5 32 1 0 0 0 0
6 13 2 0 0 0 0
6 23 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 17 2 0 0 0 0
10 14 2 0 0 0 0
11 16 2 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
16 25 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
18 22 1 0 0 0 0
18 27 1 0 0 0 0
19 23 2 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 22 2 0 0 0 0
23 31 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
16-hydroxy-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14,16,18-octaen-13-one
4.2 InChl
InChI=1S/C18H11NO5/c1-22-12-6-9-10(5-11(12)20)17(21)16-14-8(2-3-19-16)4-13-18(15(9)14)24-7-23-13/h2-6,20H,7H2,1H3
4.3 InChlKey
SGXQVIOTXFZYBY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O)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
