3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
-3.7241 2.5376 -0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6035 -1.3149 0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1886 3.9055 -1.9543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1278 -2.1585 -1.6145 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6830 -0.0506 0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4581 0.3845 -2.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1906 0.8030 -0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0243 1.5081 0.5547 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0634 -0.0465 0.0904 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3626 0.5265 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2182 2.1753 1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 1.5380 2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9575 -0.1436 1.5987 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8582 1.9687 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 -0.0033 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9674 2.9428 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2608 2.1519 3.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 -1.6138 1.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4037 -0.1466 0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7881 2.2169 -2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5705 -2.2851 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2003 -3.5567 0.0627 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3411 0.0805 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4417 -3.9592 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1499 -4.6634 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5215 -2.8846 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6495 0.1273 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0067 -0.0398 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 0.1618 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7653 0.8205 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3256 -0.1897 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8536 2.1940 2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0342 3.2304 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 0.2960 2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7258 -0.7395 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8173 0.9888 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3214 3.2449 3.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 1.9204 3.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 1.8292 4.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6268 -2.2403 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1507 -1.7630 2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5829 -2.0085 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 0.5696 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5870 -1.1412 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0257 1.5052 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6943 3.1375 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4961 -3.3927 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1914 1.0860 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1439 -0.6602 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1659 -4.1665 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8597 -4.8857 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8080 -4.8666 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2715 -4.3888 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5545 -5.5934 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4159 -3.2462 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1900 -1.9749 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8049 -2.6248 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1535 0.7075 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7721 0.1053 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1077 -1.0493 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 16 2 0 0 0 0
4 21 2 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
28 58 1 0 0 0 0
28 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
[(3aR,4S,7aR)-5-[(2S)-5-acetyloxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (2R)-2-methylbutanoate
4.2 InChl
InChI=1S/C22H32O6/c1-7-12(2)21(24)28-20-18(13(3)9-8-10-26-16(6)23)14(4)11-17-19(20)15(5)22(25)27-17/h12-13,17,19-20H,5,7-11H2,1-4,6H3/t12-,13+,17-,19-,20-/m1/s1
4.3 InChlKey
KSLJGKVDAUMJLN-FPBLBCGBSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC1C2C(CC(=C1C(C)CCCOC(=O)C)C)OC(=O)C2=C
4.5 lsomeric SMILES
CC[C@@H](C)C(=O)O[C@H]1[C@H]2[C@@H](CC(=C1[C@@H](C)CCCOC(=O)C)C)OC(=O)C2=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
