3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
-2.1813 -2.3716 0.9492 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5222 -1.0807 0.6650 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0115 2.0119 -0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9629 -2.6143 -0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 -0.5791 -0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 2.2124 0.0020 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.4268 -0.1333 0.1876 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8424 1.0448 -0.7260 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6702 0.4366 1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 -1.4310 -0.1273 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3478 1.2014 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5788 1.9547 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1139 -0.2774 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7092 -1.2505 -0.4962 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9467 -0.1038 -1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1718 2.2598 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8768 0.9219 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7890 -1.5085 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2753 0.8817 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 -1.5090 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8891 -0.3496 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2668 -2.0170 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 2.3005 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3876 0.9548 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9356 0.0766 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6582 0.1801 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7550 -1.9131 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5199 1.9936 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8732 1.5215 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 2.4127 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8402 2.4002 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0637 -2.1828 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0228 0.0395 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5046 -0.3510 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6282 2.9832 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 2.6481 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 -2.4545 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3689 -2.2357 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4236 -0.1744 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8801 -2.2918 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7356 -2.4189 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9419 1.8338 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6574 1.9739 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1331 3.3842 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 38 1 0 0 0 0
2 14 1 0 0 0 0
2 39 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 20 1 0 0 0 0
4 22 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
22 40 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,13R,16S,17R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol
4.2 InChl
InChI=1S/C17H21NO5/c1-21-14-9-7-18-5-4-17(13(18)3-2-11(19)16(17)20)10(9)6-12-15(14)23-8-22-12/h6,11,13,16,19-20H,2-5,7-8H2,1H3/t11-,13+,16-,17-/m0/s1
4.3 InChlKey
YDHBKYCFICHVSW-LPOXYFBYSA-N
4.4 Canonical SMILES
COC1=C2CN3CCC4(C3CCC(C4O)O)C2=CC5=C1OCO5
4.5 lsomeric SMILES
COC1=C2CN3CC[C@@]4([C@H]3CC[C@@H]([C@@H]4O)O)C2=CC5=C1OCO5
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 灌木文殊兰 |
Shrubby Crinum`bush’ or `march lily’ |
Crinum macowanii |
7. 相关靶点
8. 相关疾病
