3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 0 0 0 0 0 0999 V2000
-5.9251 -0.7473 0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4116 -2.4464 -0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6530 3.4479 -0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 -2.4550 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 -1.7872 -0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0598 1.8639 -0.1002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1001 2.8973 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2852 2.5522 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4423 0.5165 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8106 1.1919 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8987 0.1886 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2844 2.2769 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4879 -0.4554 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9105 -0.1274 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3130 1.2088 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1865 0.9286 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4089 -1.0674 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6332 -0.3215 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 -1.2893 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 -1.1372 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6735 1.5368 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -0.8107 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6321 0.5241 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7775 -2.0960 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3774 -3.0260 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5488 -1.3665 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4144 3.0044 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6837 3.8624 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0610 3.3165 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9843 2.5400 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2199 -1.5037 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8803 1.6887 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 -1.8637 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0043 2.5709 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6658 0.8513 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3777 -2.2073 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1582 -2.7883 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0035 -4.0470 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3443 -3.0658 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6610 -2.4595 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1657 -2.2709 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7871 -0.8481 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8128 -0.7762 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 12 2 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one
4.2 InChl
InChI=1S/C20H17NO5/c1-23-16-4-3-12-14(19(16)24-2)8-15-13-9-18-17(25-10-26-18)7-11(13)5-6-21(15)20(12)22/h3-4,7-9H,5-6,10H2,1-2H3
4.3 InChlKey
KATKZQUZLDDMQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C(=O)N3CCC4=CC5=C(C=C4C3=C2)OCO5)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
