3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-2.7434 -0.6226 2.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7935 -0.2749 -0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 1.4400 -0.7259 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4038 2.4993 2.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3664 0.1765 0.9754 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8410 -1.3866 -1.8735 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0150 0.2335 -0.4844 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7170 -1.1664 -0.5309 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4803 0.2630 0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6344 -1.8224 0.8906 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4293 -0.4452 1.5055 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7900 -1.8337 1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0370 1.0294 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2203 -0.9279 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 1.7482 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5476 -0.4058 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1804 -2.1036 -1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3372 2.4935 -1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2018 -3.2482 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3922 2.7097 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8038 0.2281 -0.0612 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9985 2.1338 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 0.1985 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8753 -0.8124 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2562 0.1457 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0342 0.2155 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1259 -0.5991 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4930 0.1341 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5148 0.8304 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2202 -1.2272 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8689 0.1772 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 -2.5236 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7774 -2.2463 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 0.6010 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9831 0.9701 -2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3354 -0.7230 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7995 -1.8402 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 -1.4666 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6072 0.0734 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8930 -2.9114 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0233 -1.5796 -2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 -2.5956 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6728 2.9249 -2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 3.0627 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 -3.9459 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1302 -3.6234 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2583 -3.2936 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7323 3.7368 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4084 0.2800 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7642 1.3840 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 3.0121 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6506 -0.9957 2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7360 2.1817 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1185 2.7860 3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 0.1193 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7681 0.2517 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9752 -1.0384 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3066 0.4716 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0312 -1.0882 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5058 0.0994 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 52 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 53 1 0 0 0 0
4 22 1 0 0 0 0
4 54 1 0 0 0 0
5 26 1 0 0 0 0
5 28 1 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 21 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 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
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4aR,5S,7R,8S,8aR)-8-[2-(furan-3-yl)-2-hydroxyethyl]-5-hydroxy-4-(hydroxymethyl)-7,8-dimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methyl acetate
4.2 InChl
InChI=1S/C22H32O6/c1-14-9-20(26)22(13-28-15(2)24)17(11-23)5-4-6-19(22)21(14,3)10-18(25)16-7-8-27-12-16/h5,7-8,12,14,18-20,23,25-26H,4,6,9-11,13H2,1-3H3/t14-,18?,19-,20+,21+,22+/m1/s1
4.3 InChlKey
GBBUUULEMTXQND-UEMIGTGESA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CC(C3=COC=C3)O)CCC=C2CO)COC(=O)C)O
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
