3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-0.2503 -2.9437 -1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 -1.2628 0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 0.4358 -0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3129 1.6150 2.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7417 1.7948 -0.9597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3433 -4.7570 0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5989 -1.4707 -1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3409 -0.6146 0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5325 1.7700 0.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5896 0.7709 -0.3585 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4146 0.6337 0.8503 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0231 -0.6714 -0.7847 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7365 1.9663 1.6120 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6524 -0.2457 0.5230 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8434 1.5706 0.1255 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3080 -1.6054 -0.1051 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1816 -1.5707 -1.1316 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5669 2.7099 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4872 2.9114 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0071 1.4580 -1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7341 2.9281 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8314 -2.7233 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0176 -3.6243 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0080 -2.9577 2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0658 -1.6136 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8605 0.1570 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0635 1.8733 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7448 -2.2153 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 0.9375 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8832 2.1089 -1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9638 1.8579 -2.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9835 0.7770 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1252 0.0392 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6236 -0.5986 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1745 -0.4100 1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3437 0.9762 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2012 -1.9946 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5902 -1.2748 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3446 3.6805 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1075 2.1491 2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4002 3.4192 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0377 3.5914 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7192 1.4094 -2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 0.9866 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 2.5163 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 2.5119 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 3.8489 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 3.2244 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 2.4349 3.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5956 -2.2894 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 -3.8246 2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2032 -3.1078 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7642 -2.5048 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 -1.4800 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5924 3.0553 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9409 2.1641 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7469 1.2799 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6760 2.3644 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 2.6330 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 1.2995 -2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6153 1.3179 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4869 0.1119 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 12 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 26 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 27 1 0 0 0 0
6 23 2 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 1 0 0 0 0
29 32 2 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 61 1 0 0 0 0
32 62 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)-8,9-diacetyloxy-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate
4.2 InChl
InChI=1S/C23H30O9/c1-10(2)20(26)31-16-15-11(3)21(27)32-17(15)19(30-13(5)25)23(7)14(29-12(4)24)8-9-22(6,28)18(16)23/h14-19,28H,1,3,8-9H2,2,4-7H3/t14-,15-,16-,17-,18+,19-,22-,23+/m1/s1
4.3 InChlKey
GDIVEWNXVQCYQL-ZVSMCMQZSA-N
4.4 Canonical SMILES
CC(=C)C(=O)OC1C2C(C(C3(C1C(CCC3OC(=O)C)(C)O)C)OC(=O)C)OC(=O)C2=C
4.5 lsomeric SMILES
CC(=C)C(=O)O[C@@H]1[C@@H]2[C@H]([C@H]([C@@]3([C@@H]1[C@](CC[C@H]3OC(=O)C)(C)O)C)OC(=O)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
