3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
-0.5872 -2.4654 0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0129 -2.7566 -1.7448 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6518 0.4051 -0.7376 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 -0.2202 2.0574 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0039 -0.3813 3.2343 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0782 1.6748 -0.8521 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7702 -3.1238 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2379 -0.5248 -0.7992 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4312 1.9563 -2.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 1.6843 2.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0578 2.4871 -1.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2035 -1.3165 0.0183 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4628 -1.7776 -0.7815 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1033 -0.5901 -1.6025 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5690 -0.5599 1.3251 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4326 -2.5242 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7324 -0.5665 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5504 -1.3236 2.2471 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0280 0.1214 -2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7816 -1.7863 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2202 0.5712 -1.6978 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9373 -1.1390 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2353 -1.0434 -2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9269 -2.4900 3.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 -2.3435 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 -0.7964 -1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 1.2197 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5425 0.9324 2.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 2.5657 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 1.0845 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8432 1.1586 3.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4777 3.6600 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4255 -0.1931 -1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9610 4.0768 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5307 0.0843 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3997 4.2400 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0616 0.3742 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3573 -2.7817 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9940 -3.4972 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7070 -0.5715 -3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4368 0.9976 -2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4113 -2.4303 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4177 -0.9233 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9484 0.8743 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 -1.3824 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5665 -0.2705 -3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9108 -1.8748 -3.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 -3.2701 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0739 -2.1543 3.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 -2.9060 3.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5965 -3.3056 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6755 -0.8208 3.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4292 -1.6397 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9989 0.0753 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1791 0.0356 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7820 1.5273 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6726 1.6160 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6524 1.2441 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 2.0908 4.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0346 0.3361 4.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2545 0.6965 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7156 -1.0263 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5932 3.2719 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2938 4.3201 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 4.9614 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7071 -0.7913 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2514 0.9075 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4621 0.3438 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1312 5.0421 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 3.9312 1.0280 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 13 1 0 0 0 0
2 48 1 0 0 0 0
3 14 1 0 0 0 0
3 27 1 0 0 0 0
4 15 1 0 0 0 0
4 28 1 0 0 0 0
5 18 1 0 0 0 0
5 52 1 0 0 0 0
6 21 1 0 0 0 0
6 29 1 0 0 0 0
7 25 2 0 0 0 0
8 26 1 0 0 0 0
8 33 1 0 0 0 0
9 27 2 0 0 0 0
10 28 2 0 0 0 0
11 29 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
17 22 2 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 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
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 34 1 0 0 0 0
32 36 2 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4S,6R,6aS,9R,10S,10aS)-6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] 2-methylprop-2-enoate
4.2 InChl
InChI=1S/C25H34O11/c1-8-32-12-16-18-17(34-19(28)13(2)3)11-23(7,35-15(5)27)24(31)10-9-22(6,30)21(33-14(4)26)25(18,24)36-20(16)29/h17,21,30-31H,2,8-12H2,1,3-7H3/t17-,21-,22+,23+,24-,25-/m0/s1
4.3 InChlKey
CUSUNKHEMNVTPT-AXLMPSDQSA-N
4.4 Canonical SMILES
CCOCC1=C2C(CC(C3(C2(C(C(CC3)(C)O)OC(=O)C)OC1=O)O)(C)OC(=O)C)OC(=O)C(=C)C
4.5 lsomeric SMILES
CCOCC1=C2[C@H](C[C@@]([C@@]3([C@]2([C@H]([C@](CC3)(C)O)OC(=O)C)OC1=O)O)(C)OC(=O)C)OC(=O)C(=C)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
