3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 42 0 0 0 0 0 0 0999 V2000
1.8276 -2.8676 0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1582 -2.3193 0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6041 1.1959 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5397 2.6894 -0.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6194 -1.3271 0.0962 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0241 3.2073 -0.1501 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 -0.5320 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4997 0.8092 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4462 -0.7736 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0123 -1.5164 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3398 0.3202 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8912 1.1125 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6412 1.9094 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3609 -1.2150 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8149 1.7033 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8287 0.0782 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7331 0.1455 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0340 -2.0512 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3112 2.4456 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2721 -1.1329 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1759 -3.3639 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4234 -2.2297 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3503 3.4408 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0049 1.7464 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 -1.4750 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8963 0.2758 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4415 -2.9580 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3642 2.7106 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 -4.0249 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 -3.9464 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 -3.2370 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6356 4.4865 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1538 1.8813 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7484 1.0961 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4634 2.7216 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8935 -2.3564 -1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1326 -0.5802 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3422 -1.6098 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 15 2 0 0 0 0
5 20 1 0 0 0 0
5 25 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 12 1 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 18 1 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
16 26 1 0 0 0 0
17 20 2 0 0 0 0
18 22 2 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 22 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
23 32 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
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
15,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one
4.2 InChl
InChI=1S/C19H13NO5/c1-22-11-4-3-10-14-13-9(7-12-19(14)25-8-24-12)5-6-20-16(13)17(21)15(10)18(11)23-2/h3-7H,8H2,1-2H3
4.3 InChlKey
MRMACEXMVLHBJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=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
