3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-2.3794 -2.8265 1.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3785 -0.2115 1.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6964 -0.9282 -0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1328 3.0098 -1.4378 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0951 1.1088 2.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5613 -1.5485 -1.4430 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0196 1.8492 0.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3241 3.7521 0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3134 -0.9787 0.0069 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4623 -2.4717 0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5123 -0.7363 -1.3281 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5995 -0.1448 0.0026 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8548 -1.4915 -1.2561 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1601 -3.2244 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2806 0.7923 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7444 -3.2292 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2508 1.3320 -0.0946 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7016 -2.9834 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5595 1.6487 -1.4140 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2822 -1.2641 -2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5847 1.8741 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1537 0.9222 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2771 2.9308 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0360 -1.0275 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7828 -0.4030 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1851 1.0404 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0877 -1.2255 1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 -2.6810 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2340 3.1968 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9227 3.9185 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7053 -0.6160 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2568 -0.4678 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3415 -1.3978 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 -4.3010 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 -2.8942 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 0.9804 -2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4398 1.1588 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5769 -2.7228 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6827 -4.2841 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5783 1.6252 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 -3.4522 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 -3.5036 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2299 1.4899 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5224 -2.3281 -2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6839 -1.1312 -3.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 -0.7381 -2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7038 3.1680 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8631 3.6029 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2696 3.1541 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7948 1.1832 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7765 1.3392 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6419 -0.8125 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0571 -2.8366 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3285 -3.1166 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6738 -3.2410 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 3.7882 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 3.5406 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0843 4.9841 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 47 1 0 0 0 0
5 22 2 0 0 0 0
6 24 2 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 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
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 21 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
20 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
21 23 2 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4S,5aR,6S,9R,9aS,9bS)-4-hydroxy-5a-methyl-3-methylidene-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
4.2 InChl
InChI=1S/C22H28O8/c1-5-13(9-27-12(3)23)20(26)29-15-6-7-22(10-28-22)18-17-16(11(2)19(25)30-17)14(24)8-21(15,18)4/h5,14-18,24H,2,6-10H2,1,3-4H3/b13-5-/t14-,15-,16+,17-,18+,21-,22-/m0/s1
4.3 InChlKey
ICJKWZPWHNFBRJ-YFYAEKAISA-N
4.4 Canonical SMILES
C/C=C(/COC(=O)C)\C(=O)O[C@H]1CC[C@]2(CO2)[C@H]3[C@]1(C[C@@H]([C@@H]4[C@@H]3OC(=O)C4=C)O)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
