3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
0.3296 3.3371 0.6894 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6274 -0.5834 -0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9391 -1.0837 4.0660 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8506 4.2165 -0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7617 -1.5595 -2.1259 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2709 0.1444 -2.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1839 1.3166 -0.3677 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1466 2.0062 0.9831 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2602 -0.2076 -0.2670 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5435 -0.8426 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8012 1.3688 2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0239 -0.1217 1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7407 -2.3279 0.6669 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0060 1.9556 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4837 -2.6447 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1544 3.3023 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8199 -0.6841 3.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6149 -3.0274 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8476 -1.9574 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 1.4929 -1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5125 -0.1017 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5116 -2.2336 -2.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8431 0.0912 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1242 1.4041 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6776 -0.9637 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4185 -2.2968 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0344 1.7451 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1542 2.0873 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0403 -0.6101 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7818 1.8630 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 1.5922 3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3260 -2.7488 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 -3.7307 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8784 -2.4231 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5086 0.0699 3.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4385 -1.5357 2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 -2.6796 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4638 -4.1038 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1682 -2.9333 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7707 -0.8755 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5031 -2.3073 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7031 2.0896 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7481 0.5086 -2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6883 -3.3053 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 -1.8674 -2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4842 -1.4273 4.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1608 -1.7514 -2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 1.4663 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4722 1.5354 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 2.2306 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6507 -0.8632 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1959 -2.5080 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4523 -2.3748 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4609 -3.0768 -0.2304 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 17 1 0 0 0 0
3 46 1 0 0 0 0
4 16 2 0 0 0 0
5 22 1 0 0 0 0
5 47 1 0 0 0 0
6 21 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 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 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 30 1 0 0 0 0
11 31 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 32 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 33 1 0 0 0 0
15 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 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 23 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4S,7aR)-6-(hydroxymethyl)-5-[(2S)-5-hydroxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H28O6/c1-5-11(2)19(23)26-18-16(12(3)7-6-8-21)14(10-22)9-15-17(18)13(4)20(24)25-15/h5,12,15,17-18,21-22H,4,6-10H2,1-3H3/b11-5-/t12-,15+,17+,18+/m0/s1
4.3 InChlKey
FCDRLRIIZKINNV-WLHXTXINSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@H]2[C@@H](CC(=C1[C@@H](C)CCCO)CO)OC(=O)C2=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
