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
2.0306 -0.9825 -2.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7021 2.8852 0.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 -1.7664 1.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1217 4.3484 -0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1912 -0.1372 0.7758 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6118 0.9678 0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1677 0.1990 -0.3996 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8922 -0.6211 -0.8217 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4176 0.9351 0.6594 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6396 0.2840 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7526 -1.9894 -0.0535 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9830 0.8345 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6707 1.5868 1.2213 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4294 -0.7117 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0566 -2.8062 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5276 2.1406 0.6312 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2641 -2.0260 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 1.3393 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5964 -2.8564 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 3.2622 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7107 2.0469 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 -2.9917 2.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7384 0.8780 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6667 -0.2397 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0815 -1.3441 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9515 -2.0047 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9850 -1.2308 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0318 0.1798 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7079 1.0535 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2494 -0.2921 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0481 0.0594 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8196 1.5176 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5578 1.7624 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7269 -0.9444 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2791 -0.1674 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0185 -3.7736 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2362 -3.0781 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8838 2.3477 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1813 -1.8470 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 -2.6321 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7244 0.9411 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 2.0434 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3644 1.9157 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3743 -2.5114 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 -3.9156 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5540 -2.8429 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8953 -1.3953 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3767 1.9251 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2557 3.0000 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 -3.5524 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0619 -2.7116 3.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5118 -3.6207 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 1.1330 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3099 1.8143 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3811 0.6969 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8076 -1.6548 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4871 -2.9294 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4964 -1.3157 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 47 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 20 2 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
6 53 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
26 27 2 0 0 0 0
26 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
(3aR,5R,8aR,9aR)-3-[(furan-2-ylmethylamino)methyl]-4a-hydroxy-5-methoxy-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C21H31NO5/c1-19-7-5-8-20(2,25-3)21(19,24)10-15-16(18(23)27-17(15)11-19)13-22-12-14-6-4-9-26-14/h4,6,9,15-17,22,24H,5,7-8,10-13H2,1-3H3/t15-,16?,17-,19-,20-,21?/m1/s1
4.3 InChlKey
AQWWGXGRAWGACC-WWNIHFQZSA-N
4.4 Canonical SMILES
C[C@]12CCC[C@@](C1(C[C@H]3[C@@H](C2)OC(=O)C3CNCC4=CC=CO4)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
