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
5.5635 -0.0300 1.8923 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -1.0567 0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3081 0.6236 -0.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 2.7144 0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1648 -1.1878 -0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8589 -1.4874 0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5231 0.6021 -1.0295 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6342 2.1433 -1.3838 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9700 0.1181 -1.2072 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9910 0.3404 0.4676 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3899 2.9903 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9567 1.0169 -0.4221 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0671 2.7176 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8168 2.4909 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4423 -0.2027 -1.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2302 1.1030 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6612 2.1721 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4063 -0.0101 -2.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1591 0.9830 1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 1.9817 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1460 0.0013 2.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1174 -1.6932 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6159 -0.6580 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 -3.1199 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0463 -0.8787 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 -3.4475 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7497 -3.9988 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9708 -0.6199 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2108 -3.7035 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2162 0.0952 2.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3948 2.2771 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9989 -0.8983 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2283 0.6961 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3372 4.0331 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 3.0003 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 0.9218 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0482 3.8127 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6959 2.4304 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 3.0871 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 2.6591 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 0.0511 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2412 -1.2707 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 0.1318 -3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2830 0.9278 -3.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8304 -0.7830 -3.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4536 -0.3112 -2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 2.2908 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5959 -0.9431 2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7114 0.3668 3.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1242 -0.2003 3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3054 -1.2475 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1296 -4.5271 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1318 -2.9702 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3016 -3.1348 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5050 -5.0425 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0162 -0.7859 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6137 -3.3166 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4335 -3.0179 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7445 -4.6337 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7020 -0.8844 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1381 0.4649 3.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8324 0.7929 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 30 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 2 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
27 29 1 0 0 0 0
27 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
4. 国际命名与标识
4.1 IUPAC Name
[(4S,4aS,5R,6S,8aR)-3,4a,5-trimethyl-6-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C24H32O5S/c1-7-14(2)23(26)29-22-21-15(3)13-27-19(21)12-17-8-9-18(16(4)24(17,22)5)28-20(25)10-11-30-6/h7,10-11,13,16-18,22H,8-9,12H2,1-6H3/b11-10-,14-7-/t16-,17+,18-,22+,24+/m0/s1
4.3 InChlKey
DZIJJEZRPMYRRP-DKYQICBRSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@@H]1C2=C(C[C@@H]3[C@]1([C@H]([C@H](CC3)OC(=O)/C=C\SC)C)C)OC=C2C
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
