3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
0.5641 -0.3821 2.6118 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.4264 0.9084 -0.3314 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0397 -1.8851 -0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 3.7909 -0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0673 -0.0582 0.8652 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 -2.0399 -0.3322 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5173 -0.5931 -0.4261 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0591 -1.2780 0.8563 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0485 -0.4920 -0.6011 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6259 -1.1901 0.7850 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1791 -1.2472 -1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 0.8344 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7760 -1.4512 0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1314 0.3174 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 -1.4862 -1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1020 1.3092 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3642 -2.6088 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2543 1.6267 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5671 -0.7102 -2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 -2.6824 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2343 2.6905 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5115 -2.3307 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 2.9911 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1136 3.5275 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1030 -1.0885 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 5.1918 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3546 -1.6641 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0443 -1.6107 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9976 -0.6402 -2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 -2.2248 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9553 -0.9279 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0430 0.4021 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4142 0.6373 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9517 -2.1905 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2242 -0.5575 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 -3.4904 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0725 -0.0375 -2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6300 -0.4544 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4405 -1.7435 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4712 -3.6325 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1793 3.1217 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7841 -2.7823 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1362 -1.4453 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7731 -3.0640 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2898 4.5878 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0203 5.6775 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4108 5.6147 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 5.4050 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5367 -2.6586 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2030 -1.0209 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2629 -1.7111 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 25 2 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 20 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
18 23 2 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4S,4aS,7S,7aS,12bR)-4a-bromo-9-methoxy-3,7a-dimethyl-2,4,7,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
4.2 InChl
InChI=1S/C21H24BrNO4/c1-12(24)26-16-7-8-21(22)15-11-13-5-6-14(25-4)18-17(13)20(21,9-10-23(15)3)19(16,2)27-18/h5-8,15-16H,9-11H2,1-4H3/t15-,16-,19+,20+,21+/m0/s1
4.3 InChlKey
DOUIIQXGCWGWBD-BQDHWQRKSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1C=C[C@]2([C@@H]3CC4=C5[C@@]2([C@@]1(OC5=C(C=C4)OC)C)CCN3C)Br
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
