3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
2.6999 -2.6882 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3706 -3.8186 1.5078 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 1.8981 0.5627 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8396 -1.2792 0.0176 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7707 0.3151 -0.4615 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3899 1.0328 -0.3622 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1385 -1.1524 -0.7864 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4558 -1.8373 -1.1116 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6337 -0.9100 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2961 0.0712 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8062 1.2953 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3808 -2.3168 -0.1446 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5260 2.3420 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3023 -0.1445 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8945 2.6407 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5251 3.2989 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4974 -3.0343 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7784 -1.9461 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8555 2.6677 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 -0.9363 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0652 -0.2538 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0798 1.1290 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0709 -1.0315 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1186 1.7452 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1097 -0.4150 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1336 0.9731 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2983 2.3550 1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0901 1.3226 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6486 -0.8237 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3353 -2.5040 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5661 -1.4888 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5079 -0.5446 -2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 -0.2434 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3416 0.6095 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5339 1.4944 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8007 0.8323 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0331 -3.0037 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2787 -0.6316 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4310 0.6903 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6390 -0.8588 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5561 3.3116 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3581 2.5051 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1546 3.6179 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6325 4.2081 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 -1.3313 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1774 -2.8687 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1378 2.0004 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0129 3.6239 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 -0.4345 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6084 -0.3127 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3537 -1.8463 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0626 -2.1138 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1434 2.8263 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8997 -1.0161 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9422 1.4530 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9781 3.2125 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3333 2.6756 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7039 1.5687 2.5432 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 17 2 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
4 49 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,4aS,8aR,9aR)-3-[[(2-methoxyphenyl)methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C23H31NO3/c1-15-7-6-10-23(2)12-21-17(11-19(15)23)18(22(25)27-21)14-24-13-16-8-4-5-9-20(16)26-3/h4-5,8-9,17-19,21,24H,1,6-7,10-14H2,2-3H3/t17-,18+,19+,21-,23-/m1/s1
4.3 InChlKey
REYKQEWDDZDTTM-WYQAVIRWSA-N
4.4 Canonical SMILES
C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)[C@H]3CNCC4=CC=CC=C4OC
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
