3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 1 0 0 0 0 0999 V2000
0.5445 2.8694 0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6423 3.8502 0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6765 0.4679 -0.5344 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5444 -2.4904 0.1441 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.2793 -1.7781 -0.1724 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4098 -0.2513 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 -2.2221 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6932 0.3511 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2295 0.5396 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6478 -1.9267 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9341 -0.4966 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1491 -1.4870 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0904 -0.1304 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4223 1.9179 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8239 1.7418 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6759 2.4925 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4519 -3.9299 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 -2.1528 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3001 0.4991 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5225 -0.1742 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5637 -1.4956 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2290 4.0816 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8884 -0.2757 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9974 -1.9995 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0519 -3.2965 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3842 -2.0302 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5661 -2.5098 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4129 -1.9553 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3900 -0.5062 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6578 -0.0502 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7995 2.2165 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7505 -4.4205 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1485 -4.1402 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4179 -4.4176 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4178 -3.1902 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3178 1.5236 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4755 -2.0739 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0942 4.7192 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 4.6071 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0861 -0.5674 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7042 0.3874 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9009 -1.1326 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 15 2 0 0 0 0
9 13 1 0 0 0 0
9 14 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 13 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(12R)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
4.2 InChl
InChI=1S/C19H19NO3/c1-20-6-5-12-8-16-19(23-10-22-16)18-14-9-13(21-2)4-3-11(14)7-15(20)17(12)18/h3-4,8-9,15H,5-7,10H2,1-2H3/t15-/m1/s1
4.3 InChlKey
CXHXSNCRZOIVQW-OAHLLOKOSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=C(C=C5)OC)OCO3
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
