3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-2.9452 -0.1326 -1.7332 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4297 -2.7652 -0.9708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 -3.1352 1.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9211 -1.3421 0.9062 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2571 -0.1622 -1.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3228 3.1708 0.3947 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.6886 0.4440 1.2379 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8598 0.7765 0.2655 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4607 2.0334 -0.5437 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5263 1.6511 2.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6402 0.2635 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1103 -0.8056 2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2334 1.7299 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3241 2.9771 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8365 0.8896 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2793 -0.4292 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4030 -1.9776 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0491 -1.6987 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7079 -0.4696 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1460 4.4567 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0540 0.7264 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9154 -0.6172 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 -0.0248 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3369 -0.0453 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 -3.6021 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8412 -0.6360 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3659 -1.2755 -2.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7481 1.0384 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2924 2.2915 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3151 1.4945 2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4237 1.7419 2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0265 -0.6094 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3491 -1.1047 2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 2.6580 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5751 1.1810 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4051 3.7887 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6939 3.0321 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6187 -0.9309 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2586 5.2751 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9151 4.6097 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1627 4.5589 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 1.1980 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7496 -0.9945 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8211 0.1906 -2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5789 0.7579 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8085 -4.4099 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9874 -4.0721 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9841 -3.0578 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5842 -1.3476 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3233 -0.1930 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3566 0.1424 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6082 -1.2141 -3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2617 -2.2163 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3557 -1.2490 -2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 19 2 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 21 2 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9S,10S)-4,5,11,12-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
4.2 InChl
InChI=1S/C21H27NO5/c1-22-7-6-21-11-15(23)19(26-4)20(27-5)18(21)14(22)8-12-9-16(24-2)17(25-3)10-13(12)21/h9-10,14,18H,6-8,11H2,1-5H3/t14-,18-,21-/m0/s1
4.3 InChlKey
YRYHFXJRUQQCBR-XQAUZQBESA-N
4.4 Canonical SMILES
CN1CCC23CC(=O)C(=C(C2C1CC4=CC(=C(C=C34)OC)OC)OC)OC
4.5 lsomeric SMILES
CN1CC[C@@]23CC(=O)C(=C([C@@H]2[C@@H]1CC4=CC(=C(C=C34)OC)OC)OC)OC
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
