3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
-0.8102 0.9298 1.7745 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3754 -1.1849 -1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9523 0.1533 -0.5574 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4990 1.1375 -0.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0331 -2.9803 0.2492 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5342 2.4559 1.9631 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0466 0.9255 -1.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0054 -1.5246 -1.3871 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2697 -2.0236 0.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3990 1.2106 -1.3566 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9046 0.8267 0.0854 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3503 1.5976 0.5835 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4784 0.1582 -1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2008 1.1275 -2.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 0.7651 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 1.5040 -0.4666 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6303 0.0122 -0.7793 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0316 1.9152 -1.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 -0.1862 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0189 2.6231 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0972 3.0494 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5676 -1.3085 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4162 -1.9372 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3077 -1.9485 2.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9131 1.4759 2.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2659 0.0078 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6439 -1.4723 -0.9543 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2736 0.6833 3.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5737 -2.1598 0.4254 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7919 -2.1929 -2.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 -3.6396 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5639 -0.2213 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8816 0.4195 -2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 -0.8217 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0914 0.0777 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 1.4874 -3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 0.4327 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5110 1.7516 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3136 2.1653 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8257 2.9904 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8358 1.7404 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6895 2.8630 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2684 3.4146 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6007 2.7148 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9615 3.7046 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7048 3.5234 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1968 3.1223 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 1.4253 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8597 -2.9374 2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6284 -1.3595 3.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2433 -2.0706 3.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4252 0.6538 4.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5720 -0.3272 3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1134 1.1651 4.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2638 -1.6467 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1987 -3.1802 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7514 -2.3062 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7867 -1.6283 -2.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5583 -1.1179 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2077 -4.2357 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9790 -4.0364 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9359 -3.8013 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2787 -2.4399 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 25 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 48 1 0 0 0 0
5 23 2 0 0 0 0
6 25 2 0 0 0 0
7 26 2 0 0 0 0
8 27 1 0 0 0 0
8 59 1 0 0 0 0
9 29 1 0 0 0 0
9 63 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4aR,5S,6R,8aR,9aS)-5-acetyloxy-9a-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] 2,3-dihydroxy-2-methylbutanoate
4.2 InChl
InChI=1S/C22H32O9/c1-11-14-9-15-19(4,10-22(14,28)31-17(11)25)8-7-16(21(15,6)30-13(3)24)29-18(26)20(5,27)12(2)23/h12,15-16,23,27-28H,7-10H2,1-6H3/t12?,15-,16-,19-,20?,21+,22+/m1/s1
4.3 InChlKey
CLBRWBRJFSFYQJ-MSVBNCDXSA-N
4.4 Canonical SMILES
CC1=C2CC3C(CCC(C3(C)OC(=O)C)OC(=O)C(C)(C(C)O)O)(CC2(OC1=O)O)C
4.5 lsomeric SMILES
CC1=C2C[C@@H]3[C@](CC[C@H]([C@@]3(C)OC(=O)C)OC(=O)C(C)(C(C)O)O)(C[C@@]2(OC1=O)O)C
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
