3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
-0.5363 2.5742 -0.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0310 -1.4374 0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7427 3.1168 -0.1417 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6503 1.6868 -0.4426 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3515 0.8041 0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3557 0.1694 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8069 -0.2125 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1662 1.4041 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9383 0.7807 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6602 -0.9471 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 -0.6176 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0970 -1.5359 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2412 -2.3024 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8400 0.6950 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4593 3.6027 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4671 -2.1457 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0782 -2.5372 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2333 0.0743 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5692 1.6293 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3788 1.6428 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1514 -0.6006 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4713 -1.2270 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2335 -3.3869 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4899 -1.2300 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0306 1.5115 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0835 1.0864 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 3.5456 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5381 1.5154 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1168 4.4598 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 3.9206 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3937 -3.0186 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8398 -2.5002 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4313 -3.5223 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0329 0.6818 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7440 2.3202 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2866 0.9899 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4132 2.2492 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5723 2.1920 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1319 2.3838 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 1.0222 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4347 -1.6384 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9458 -3.0616 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7461 -4.2901 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 -3.6795 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2887 -0.4825 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5898 -1.7848 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6367 -1.9267 1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 4 1 0 0 0 0
3 15 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 17 2 0 0 0 0
13 23 1 0 0 0 0
14 21 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 22 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 24 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,14,14,20-tetramethyl-3,10-dioxa-8-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1,4,11,13(18),15,19-hexaene
4.2 InChl
InChI=1S/C21H23NO2/c1-11-8-13-6-5-7-21(3,4)17(13)16-15(11)19-14(9-12(2)24-19)18-20(16)23-10-22-18/h5,7-9,14,18,22H,6,10H2,1-4H3
4.3 InChlKey
ZTYQPSSQJMQATR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2C3C(=C4C(=C2O1)C(=CC5=C4C(C=CC5)(C)C)C)OCN3
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
