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
5.2256 1.0872 0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3240 -1.2237 0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3437 1.2084 -0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2698 -1.1165 -0.6402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1374 -1.7806 1.8624 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5682 1.5283 -0.7084 N 0 0 2 0 0 0 0 0 0 0 0 0
0.0054 2.2596 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6270 1.3115 1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7444 0.7853 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 -0.5845 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6116 -1.3234 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8305 0.5663 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0042 -2.3132 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8061 -0.8009 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5993 -1.6360 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8935 1.3921 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0106 -1.3090 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0261 1.2916 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0440 0.6439 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 -0.6703 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9403 -1.4313 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4749 2.1625 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1253 0.6478 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0826 -0.6761 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0328 -0.1033 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0640 0.0844 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7652 2.8810 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7614 2.9586 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9553 1.9015 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1294 0.6291 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1555 -0.6276 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 -1.8704 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7603 -3.0243 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 -2.9160 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8934 2.4374 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0762 -2.3518 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0858 2.3415 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 -2.4811 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5487 2.5068 -2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1435 3.0284 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7295 1.4678 -2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3821 -0.3794 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9034 0.1164 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4109 0.3446 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9366 -0.1139 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 22 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 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 17 2 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 21 2 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-8,10,20,22-tetraoxa-2-azapentacyclo[15.7.0.05,13.07,11.019,23]tetracosa-1(24),5,7(11),12,17,19(23)-hexaen-14-one
4.2 InChl
InChI=1S/C20H19NO5/c1-21-5-4-12-6-17-19(25-10-23-17)8-14(12)16(22)3-2-13-7-18-20(9-15(13)21)26-11-24-18/h6-9H,2-5,10-11H2,1H3
4.3 InChlKey
WWEICYMHWQAHOS-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C=C2C(=O)CCC4=CC5=C(C=C41)OCO5)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
