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
0.9357 -2.1206 -2.6469 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 -4.6189 0.9794 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3032 -2.0100 0.3966 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 0.2908 1.8518 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9321 -0.0765 -2.6674 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4189 1.8377 -1.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3399 4.0380 2.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 -0.8906 -0.2381 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5205 -1.3127 -1.1254 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4918 -3.0080 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 -2.3069 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6496 -3.4840 0.1636 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8041 -0.2041 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 0.1552 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3706 -0.1260 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 -4.1711 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9509 -2.5022 2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8137 1.0852 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 0.9711 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9581 0.1088 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6134 1.8974 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0724 2.1196 1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5046 1.3164 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0955 3.0354 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8634 2.9260 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6488 1.5738 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9420 2.5443 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8975 2.1695 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4607 1.2855 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3043 0.2446 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8301 -0.5999 -1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7930 -0.1678 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9829 -1.7984 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2223 -2.6694 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 -4.0550 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2202 -0.8909 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4305 0.6608 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 -4.5501 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0254 -5.0037 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3567 -3.8313 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1151 -2.0462 2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 -3.3114 3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7359 -1.7454 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4223 -0.7422 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4755 2.2242 2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6609 3.6403 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3016 2.2594 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9173 0.6433 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 2.7158 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1040 3.4295 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8618 2.4973 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 1.0024 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6630 3.1456 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6546 2.3817 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7147 3.9635 2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1277 1.5324 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9230 -0.5512 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5292 -1.6441 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4479 -0.2619 -2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5424 -1.2190 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3724 0.4042 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8823 -0.0642 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 21 1 0 0 0 0
6 52 1 0 0 0 0
7 24 1 0 0 0 0
7 55 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 25 2 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 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
(3R,4aR,10aS)-3,4a-dichloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
4.2 InChl
InChI=1S/C25H30Cl2O5/c1-14(2)7-6-8-15(3)9-10-25-21(30)17-11-16(28)12-18(29)20(17)22(31)24(25,27)13-19(26)23(4,5)32-25/h7,9,11-12,19,28-29H,6,8,10,13H2,1-5H3/b15-9+/t19-,24+,25+/m1/s1
4.3 InChlKey
BCPWMPCOEAOEDD-NQSCOFRMSA-N
4.4 Canonical SMILES
CC(=CCC/C(=C/C[C@]12C(=O)C3=C(C(=CC(=C3)O)O)C(=O)[C@]1(C[C@H](C(O2)(C)C)Cl)Cl)/C)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
