3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-5.2322 -1.1368 -0.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3464 -1.9374 0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0043 1.0245 -0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 0.6862 0.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5136 -0.6751 -0.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5268 1.8178 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9353 -1.8392 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6574 0.5889 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0104 -0.6042 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0611 1.8907 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 -1.9672 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3091 -0.6629 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1117 0.9958 1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6693 0.5450 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9376 -1.7486 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4481 1.7419 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7096 -0.7291 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0938 0.2206 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 0.4240 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8377 1.6594 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9551 0.3561 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6704 1.1069 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 0.8672 -1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5374 -2.6243 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2284 -0.8514 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2796 1.6537 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1261 2.8053 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4164 -2.7879 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1180 -1.7038 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4783 2.4286 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 2.4717 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6809 -2.5340 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0099 -2.5596 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7794 2.0120 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1671 0.9231 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5550 0.3204 2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7957 -2.4245 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8867 -2.3060 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9994 2.7300 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4036 2.5780 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 -0.6812 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4791 2.1848 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7541 0.9603 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3396 0.7380 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9779 0.3254 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5413 0.7189 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2584 1.9349 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4712 -1.9571 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7922 -3.4190 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 -3.0827 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 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 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
4.2 InChl
InChI=1S/C21H26O3/c1-12(2)13-5-7-17-15(19(13)23-4)6-8-18-16-11-24-20(22)14(16)9-10-21(17,18)3/h5,7,12,18H,6,8-11H2,1-4H3/t18-,21+/m0/s1
4.3 InChlKey
JQYCSQASGZODFD-GHTZIAJQSA-N
4.4 Canonical SMILES
CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=O)C)OC
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
