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
1.0203 0.0306 -1.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7315 0.8188 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0036 -0.9337 1.6714 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7432 2.1767 -0.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 -0.9933 1.8089 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 -0.5796 -1.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7479 0.9101 -1.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -0.2706 0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3181 0.2084 1.1395 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1988 -0.7388 -0.9929 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2036 0.8527 0.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2061 -2.2135 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7714 -1.3061 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0146 1.1401 2.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7493 -3.1402 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6606 0.9044 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6566 -2.7287 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6141 -4.5945 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6157 0.3088 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7527 0.5200 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4476 2.7409 -1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1053 0.3097 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5419 1.7794 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7540 1.9579 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5561 1.0797 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6068 -1.1350 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7141 0.7697 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2865 2.1258 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7511 -0.5178 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3025 -2.5060 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 -2.3544 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6362 0.6264 3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5485 2.0396 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 1.4484 2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9279 1.4653 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3287 -3.4256 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4472 -1.3239 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 -4.7465 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3982 -4.9460 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3161 -5.2231 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3358 -0.2384 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9478 3.6803 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4779 2.9965 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 2.1083 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8682 1.7274 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 2.6470 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2862 2.8669 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6476 1.0546 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2846 2.1395 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1210 0.6660 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3886 -1.6832 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1507 -1.6753 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6959 -1.1680 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7095 0.8703 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0156 0.5985 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6215 0.9662 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2717 -0.1542 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1341 2.3950 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5443 2.9268 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8527 1.2107 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
4 11 1 0 0 0 0
4 21 1 0 0 0 0
5 13 2 0 0 0 0
6 20 2 0 0 0 0
7 22 1 0 0 0 0
7 54 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
21 42 1 0 0 0 0
21 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 24 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 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
[(2R,3R,3aS,7aS)-3-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-methoxy-3,6-dimethyl-4-oxo-7,7a-dihydro-1-benzofuran-3a-yl] 3-methylbutanoate
4.2 InChl
InChI=1S/C21H32O7/c1-13(2)10-17(23)28-21-15(22)11-14(3)12-16(21)27-20(26-7,19(21,6)25)9-8-18(4,5)24/h8-9,11,13,16,24-25H,10,12H2,1-7H3/b9-8+/t16-,19-,20+,21-/m0/s1
4.3 InChlKey
YIQOINRNOSDJNN-RVLHDJBUSA-N
4.4 Canonical SMILES
CC1=CC(=O)[C@@]2([C@H](C1)O[C@@]([C@]2(C)O)(/C=C/C(C)(C)O)OC)OC(=O)CC(C)C
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
