3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 42 0 1 0 0 0 0 0999 V2000
-0.5401 3.0187 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 3.6042 0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5704 -2.7966 0.2164 N 0 0 2 0 0 0 0 0 0 0 0 0
0.4676 -1.8792 -0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8567 -0.3973 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7888 -2.1066 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2265 -0.0272 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 0.5874 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 -2.4415 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3023 -1.0781 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9027 -1.1643 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 0.1570 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2537 1.9122 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 1.3204 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5885 2.2601 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2441 -4.2011 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2345 -1.6053 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6497 0.9828 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 4.0785 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2670 -0.7567 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9735 0.5326 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2085 -2.0601 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 -1.9493 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1504 -3.1341 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 -2.4406 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5905 -3.1735 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1301 -0.7719 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6931 -1.1555 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6356 1.6185 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9661 -4.3668 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4317 -4.5550 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0994 -4.8469 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4706 -2.6166 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 1.9916 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2792 4.6397 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2679 4.7539 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2956 -1.1034 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7746 1.1940 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
12 18 2 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 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
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(12S)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
4.2 InChl
InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m0/s1
4.3 InChlKey
JCTYWRARKVGOBK-AWEZNQCLSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
4.5 lsomeric SMILES
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=CC=C54)OCO3
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 |
| 绿绒蒿 |
all-grass of entire meconopsis |
herba meconpsis integrifoliae |
7. 相关靶点
8. 相关疾病
