3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
1.5082 -1.4378 -0.8461 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6301 -3.5402 0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 -0.0338 -0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 1.2157 -0.3271 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.6937 -0.4541 -0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6002 -0.4719 0.7434 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2242 0.9474 0.8633 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0908 -1.7436 -0.7740 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4308 0.0231 -1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4201 0.4404 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 -1.6792 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0770 2.0112 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2666 1.2898 -1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 1.6289 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7102 -2.9828 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2380 -2.8037 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 -0.1508 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9105 2.3880 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 2.3227 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8049 0.5155 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 1.7760 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1719 0.7392 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0068 -0.6207 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8845 0.9482 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1851 -2.1840 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0999 -0.7755 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7195 0.2013 -2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1591 -1.6374 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2172 -1.6909 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9741 2.1041 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3506 3.0040 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9361 1.3940 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6163 2.1731 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1594 -3.7026 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7358 -3.4241 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5206 2.3070 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6117 2.4570 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3486 3.3262 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 3.2655 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5805 2.3723 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2501 0.9068 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2007 1.6755 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0469 0.1534 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 16 2 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 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 2 0 0 0 0
10 17 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 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
17 20 2 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
4.2 InChl
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12-,17+,18+/m1/s1
4.3 InChlKey
LLPOLZWFYMWNKH-VVDPLQPHSA-N
4.4 Canonical SMILES
CN1CC[C@]23[C@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4
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
