3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-2.2819 2.2175 -0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0087 -1.6085 0.8618 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7755 3.6784 -1.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1675 1.3450 0.9858 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 -1.8999 -0.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4272 0.9239 -0.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 -0.7826 -2.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9592 -0.0645 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4629 -0.1846 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2394 1.1369 0.7800 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7858 0.6840 0.8995 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0951 -1.0241 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6712 -0.6235 0.0984 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8514 -1.6705 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4779 -2.3313 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9445 -2.3552 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0729 1.8357 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1680 0.2689 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9596 0.6913 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0341 2.7068 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2312 2.1140 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1066 -2.1708 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7185 -3.1869 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4353 1.4577 0.3588 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4168 0.6151 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9389 -0.3066 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3067 -0.1179 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9496 -1.3483 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6369 1.4744 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5048 0.5400 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2100 -0.4490 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8942 -1.7380 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7938 -2.2391 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8435 -2.5456 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3036 -3.1266 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0459 -1.8601 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2642 -3.3937 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2496 0.1019 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0158 1.3371 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7972 -0.2819 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0319 0.5446 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4374 0.4615 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8105 1.7574 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6438 3.0031 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0317 -2.7050 2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 -3.6229 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9993 -3.9845 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 2.4993 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6794 0.7392 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8257 -1.2169 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2860 -1.3083 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5337 -2.3444 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 20 2 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 22 2 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 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 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3E,3aR,4R,8bR)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-4-yl] acetate
4.2 InChl
InChI=1S/C21H24O7/c1-10-8-14(27-19(10)23)25-9-13-15-17(26-11(2)22)12-6-5-7-21(3,4)16(12)18(15)28-20(13)24/h8-9,14-15,17-18H,5-7H2,1-4H3/b13-9+/t14-,15-,17+,18-/m1/s1
4.3 InChlKey
DLRIUVHQJRZTMZ-PLPBJLQDSA-N
4.4 Canonical SMILES
CC1=CC(OC1=O)OC=C2C3C(C4=C(C3OC(=O)C)CCCC4(C)C)OC2=O
4.5 lsomeric SMILES
CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3[C@H](C4=C([C@@H]3OC(=O)C)CCCC4(C)C)OC2=O
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
