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
-0.9280 3.2228 -1.0100 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.6199 -1.1951 1.2739 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2852 -2.1669 -0.9049 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6631 -1.4350 -0.9334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2687 -1.8679 1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0210 2.5438 -0.2687 N 0 3 1 0 0 0 0 0 0 0 0 0
-0.6569 1.7744 0.8632 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7378 1.5062 -1.1291 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3065 0.6264 -1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 1.1061 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6272 0.7261 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6936 0.6295 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4249 0.1471 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4889 0.4022 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9711 3.5955 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7001 0.3039 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7659 0.0015 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3051 -0.8389 -1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 -0.4361 1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5385 -0.6717 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 -1.2274 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6291 -0.8359 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4297 -1.0549 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0879 -2.1426 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4094 -2.7132 -1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2269 2.5329 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3033 2.0898 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1794 -0.2367 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7679 1.2128 -2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 0.3953 2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8440 1.8728 2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3285 4.1556 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 4.2508 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8107 3.1356 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8639 0.7278 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9245 0.1643 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1750 -1.2815 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2187 -0.5979 2.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1179 -1.8855 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0816 -3.1432 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9769 -1.9017 2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3293 -3.0615 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6259 -2.6401 -2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1196 -3.4353 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 41 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 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 13 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
14 19 2 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
22 23 2 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
M CHG 2 1 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
(1R,12R,20R)-15-methoxy-20-methyl-20-oxido-5,7-dioxa-20-azoniapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-ol
4.2 InChl
InChI=1S/C19H19NO5/c1-20(22)14-3-10-5-16(21)17(23-2)7-12(10)15(20)4-11-6-18-19(8-13(11)14)25-9-24-18/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-,20+/m1/s1
4.3 InChlKey
WKFUCDKSFITCAL-SXGZJXTBSA-N
4.4 Canonical SMILES
C[N@@+]1([C@@H]2CC3=CC(=C(C=C3[C@H]1CC4=CC5=C(C=C24)OCO5)OC)O)[O-]
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
