3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-4.6592 2.4542 0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7242 -0.3379 -1.4607 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7018 0.1256 -0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9547 1.0788 -0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9411 -0.6711 -1.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0302 0.0643 -0.2273 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2802 -0.5083 0.5580 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6634 0.2019 0.3017 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2652 -0.5820 0.4225 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9961 1.6049 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4682 1.7404 0.4397 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3287 -2.0525 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3144 2.2918 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0516 -0.2587 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0419 -2.6867 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 -2.1061 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5946 0.0026 -0.0865 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3261 -0.1702 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6749 -0.2287 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7676 -0.5795 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 -2.9121 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9869 0.2710 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4019 1.2693 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9788 0.1405 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6615 1.8483 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0642 -0.2865 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2304 -0.3307 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2181 2.0520 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7343 1.8496 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2590 1.9674 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4887 -2.3814 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 -2.4469 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 3.3693 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5356 2.2075 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8779 -1.3164 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3145 0.3287 -2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0016 -0.0048 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0994 -3.7732 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9708 -2.5147 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5909 1.0935 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 -1.2351 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9336 0.4058 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5642 0.4112 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2162 -0.1656 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0163 -1.2606 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 -0.6253 1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0783 -1.5826 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4907 3.3989 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9334 -2.6044 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9218 -3.9883 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5193 0.1032 -1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1119 -0.1162 -1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8852 1.6175 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5494 2.8997 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4783 1.7382 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 48 1 0 0 0 0
2 17 1 0 0 0 0
2 51 1 0 0 0 0
3 18 1 0 0 0 0
3 52 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 15 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
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 2 0 0 0 0
17 20 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
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2R)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-hydroxyethyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C20H30O5/c1-12-4-5-15-19(2,8-6-16(23)20(15,3)11-21)17(12)14(22)10-13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15+,16-,17+,19-,20+/m1/s1
4.3 InChlKey
BNLCOXWUZAOLDT-JLEOBMEESA-N
4.4 Canonical SMILES
CC12CCC(C(C1CCC(=C)C2C(CC3=CCOC3=O)O)(C)CO)O
4.5 lsomeric SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2[C@@H](CC3=CCOC3=O)O)(C)CO)O
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
