3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-3.5594 -2.4562 -0.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3330 -0.7549 1.4508 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5216 -1.1445 0.9198 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1796 -2.7278 -0.9233 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5654 3.1171 -0.5529 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.8269 0.1834 -0.6440 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6451 2.3124 0.6853 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4564 1.0651 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7373 1.0521 -1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6038 -0.2028 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6917 1.8577 1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0166 2.3946 -1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3132 0.6193 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7026 -1.0240 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5798 0.7753 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2683 -1.3167 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 4.4016 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8295 -1.3357 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6233 0.2810 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3272 -0.4667 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5744 -1.6355 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2491 -0.8415 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1269 -3.5791 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5797 -0.5743 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1623 2.9325 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7494 1.2641 -2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2210 0.5082 -2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5068 1.6253 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4200 2.6762 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0624 2.2318 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 2.9992 -2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4031 -1.6727 -1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9751 1.4303 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7748 -1.9439 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1783 4.2992 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3326 4.9485 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0397 5.0330 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1581 0.9042 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5635 -3.1587 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2483 -3.4166 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 -3.8290 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7470 -4.4350 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 0.5185 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5186 -0.9009 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 -0.9166 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 20 2 0 0 0 0
3 22 1 0 0 0 0
3 24 1 0 0 0 0
4 21 1 0 0 0 0
4 39 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 15 2 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 13 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 19 2 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
16 21 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
17 37 1 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
21 22 2 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,9R)-4-hydroxy-5,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one
4.2 InChl
InChI=1S/C19H21NO4/c1-20-5-4-19-10-18(24-3)16(22)9-13(19)14(20)6-11-7-17(23-2)15(21)8-12(11)19/h7-10,14,21H,4-6H2,1-3H3/t14-,19-/m1/s1
4.3 InChlKey
GSNZKNRMDZYEAI-AUUYWEPGSA-N
4.4 Canonical SMILES
CN1CCC23C=C(C(=O)C=C2C1CC4=CC(=C(C=C34)O)OC)OC
4.5 lsomeric SMILES
CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC(=C(C=C34)O)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
| 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
