3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-1.4430 -0.2114 1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6418 -1.8781 -0.4761 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 2.3898 0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9276 -3.6102 1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6884 1.6251 -1.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6728 -0.4080 -0.0061 N 0 0 2 0 0 0 0 0 0 0 0 0
0.8096 -0.7147 0.3605 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5505 -1.2651 -0.8677 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7394 -0.2908 -1.1525 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5774 -1.3133 0.6919 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7626 -0.7092 1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3591 0.6755 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2638 1.1688 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0938 0.0017 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0248 1.5992 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2333 -2.0972 -0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6161 -1.4742 -2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8942 0.9088 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6616 -1.8360 -1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9618 0.2352 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4307 2.8533 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 2.1410 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8133 3.1262 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0642 -0.4536 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3710 -2.7114 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8394 0.1454 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8257 -2.3658 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7926 2.0798 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0997 2.3890 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 -2.2570 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2677 -0.6655 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5062 -1.9944 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2948 -0.2365 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9757 -1.7486 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 1.8928 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0322 1.2131 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9469 1.0884 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 -0.2410 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0279 -3.1661 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 -1.3699 -3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2910 -2.0222 -2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2329 0.1642 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9274 1.3074 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9087 3.6190 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2603 4.1085 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2449 -1.5017 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6252 -0.4083 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7047 1.1892 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1681 -2.5029 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4025 -3.0283 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9841 -1.3341 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1498 3.4545 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9211 2.1419 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 1.7867 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
4 25 2 0 0 0 0
5 28 2 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 27 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
28 29 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
4.2 InChl
InChI=1S/C23H25NO5/c1-4-10-24-11-9-23-16-6-8-19(28-14(3)26)22(23)29-21-18(27-13(2)25)7-5-15(20(21)23)12-17(16)24/h4-8,16-17,19,22H,1,9-12H2,2-3H3/t16-,17+,19-,22-,23-/m0/s1
4.3 InChlKey
PRQBBJWORXAHMN-JIAAILLZSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3CC=C
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
