3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
0.6871 0.7947 -1.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1702 -0.4617 -0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2221 3.5622 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1787 -1.5315 1.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6463 -1.5228 0.5688 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.5778 -1.0889 -0.4112 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3052 -0.5782 -1.5950 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1268 0.2410 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6463 -2.0676 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5554 -1.4275 -1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2486 -1.7028 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3369 1.2544 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7129 -2.5295 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 -1.6264 -0.5763 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2061 0.5423 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5692 -1.9210 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0565 -0.5249 1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5648 2.5901 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4536 1.9002 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6424 2.9114 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5196 -0.9562 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0249 -0.5546 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 3.9611 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7682 0.7361 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2712 -0.5466 -2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1402 -2.9673 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1541 -1.6344 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1719 -0.9458 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2428 -2.4076 -2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2607 -1.9820 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3020 -3.3204 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2348 -3.0338 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0832 -2.4612 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0290 -2.3988 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4662 -1.0224 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8812 -0.0483 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2807 2.1879 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8626 3.9503 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9844 -0.3422 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2951 -0.3345 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0430 -1.7512 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 3.1152 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0560 4.3625 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 4.7446 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0631 1.5446 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3444 0.9510 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4604 0.6504 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 22 2 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 2 0 0 0 0
11 30 1 0 0 0 0
12 18 2 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 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
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] acetate
4.2 InChl
InChI=1S/C19H23NO4/c1-12(21)23-14-6-7-19-8-9-20(2)11-13-4-5-15(22-3)18(17(13)19)24-16(19)10-14/h4-7,14,16H,8-11H2,1-3H3/t14-,16-,19-/m0/s1
4.3 InChlKey
ZTWNMOVEDXUICV-QOKNQOGYSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2C3(CCN(CC4=C3C(=C(C=C4)OC)O2)C)C=C1
4.5 lsomeric SMILES
CC(=O)O[C@@H]1C[C@H]2[C@@]3(CCN(CC4=C3C(=C(C=C4)OC)O2)C)C=C1
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