3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
1.0882 2.3228 -1.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7173 0.2553 -0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9641 -0.0181 -0.2259 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 -1.8247 2.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4255 -3.0065 -1.8431 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1411 3.6772 0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7678 1.7638 1.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4992 -0.3220 -1.9151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0466 -1.3085 -0.8103 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7448 -0.9747 0.5658 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8945 -0.1101 -1.1733 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5232 0.3700 0.5534 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5078 -2.1690 1.2401 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7204 1.5576 0.0008 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7978 -2.6123 -0.6250 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1401 1.2355 -1.2149 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6122 -3.4219 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 -3.7832 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0167 -1.4924 -2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 -2.5284 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2939 2.2349 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2969 2.8507 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4034 2.3112 2.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7734 1.0144 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2203 -0.1423 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9683 0.7784 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2217 -0.0318 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2583 0.9399 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9386 1.7310 -1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8103 -0.4550 1.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4197 0.4767 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6040 0.6817 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0847 -0.7802 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2913 -0.2724 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7981 0.5756 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4228 2.3499 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6098 -2.4187 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4786 1.2819 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1683 -4.2806 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 -3.2592 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6450 -4.6554 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7854 -4.1015 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4583 -1.5882 -2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6983 -0.6521 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6188 -2.3970 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2830 -3.4223 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8918 -2.7334 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 -1.7480 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1569 -2.5796 3.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9655 -3.7931 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3276 1.8492 2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2255 2.8378 2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9265 -0.2578 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3784 1.9643 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2674 0.2718 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1291 0.7006 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9715 2.7762 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7883 1.5514 -2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0177 1.5977 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1634 0.3022 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 -1.4007 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 -0.6228 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5979 0.7675 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9483 1.7176 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4214 0.0256 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4000 0.4933 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 11 1 0 0 0 0
3 25 1 0 0 0 0
4 13 1 0 0 0 0
4 49 1 0 0 0 0
5 15 1 0 0 0 0
5 50 1 0 0 0 0
6 22 2 0 0 0 0
7 24 2 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 53 1 0 0 0 0
27 30 1 0 0 0 0
27 31 2 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 32 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,4aS,5R,8R,8aR,9S,9aR)-5,8-dihydroxy-5,8a-dimethyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-9-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C24H34O8/c1-8-12(4)21(27)32-19-17-15(13(5)22(28)31-17)16(30-20(26)11(2)3)18-23(6,29)10-9-14(25)24(18,19)7/h8,11,14-19,25,29H,5,9-10H2,1-4,6-7H3/b12-8+/t14-,15-,16-,17-,18+,19-,23-,24+/m1/s1
4.3 InChlKey
RDXQYZATVQTRST-VJTLMBDDSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C2C(C(C3C1(C(CCC3(C)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@@H]([C@H]([C@@H]3[C@@]1([C@@H](CC[C@@]3(C)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
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
