3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
0.7193 3.0130 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5925 1.3358 -0.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1952 -0.6749 1.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4545 -0.1875 1.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9358 0.7189 -1.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6591 -3.0160 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3003 1.1314 0.0893 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4755 0.4485 -0.6307 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8335 -0.8953 0.0288 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1452 0.1813 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7983 2.3535 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5953 -1.7897 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 -0.1497 0.6463 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9860 1.0004 -0.3964 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6794 -1.5787 0.2064 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2677 -1.1534 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9971 -1.5924 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1364 0.8260 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 2.1559 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7390 -2.2550 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7269 2.3188 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5312 2.8215 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2689 1.1612 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3759 -2.5326 1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3438 -3.6409 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6281 1.4900 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2219 0.2728 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5931 3.0981 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 2.0831 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5633 0.1095 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7522 -1.5042 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 -1.8228 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9051 -0.9808 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7587 -1.8039 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2470 -2.5419 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8518 0.1627 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8889 -1.6442 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7054 -2.3266 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6039 2.8934 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4287 2.0461 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4875 -1.5221 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4804 3.7830 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4833 0.2869 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1495 1.3789 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1625 1.9906 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2888 -2.8327 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7174 -2.0475 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8569 -3.4348 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0507 -3.9809 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3444 -3.6329 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3634 -4.3789 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4876 -0.8423 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 1.4389 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 40 1 0 0 0 0
3 9 1 0 0 0 0
3 41 1 0 0 0 0
4 13 1 0 0 0 0
4 52 1 0 0 0 0
5 14 1 0 0 0 0
5 53 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 16 2 0 0 0 0
10 18 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 21 1 0 0 0 0
14 23 1 0 0 0 0
15 20 1 0 0 0 0
15 24 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
20 25 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7R,8R,8aR)-3-[(Z,3R,4S,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
4.2 InChl
InChI=1S/C19H28O6/c1-5-11(2)16(21)18(3,23)7-6-13-8-12-9-15(20)19(4,24)17(22)14(12)10-25-13/h6-9,11,14,16-17,21-24H,5,10H2,1-4H3/b7-6-/t11-,14-,16-,17+,18+,19-/m0/s1
4.3 InChlKey
ZMOXNUGOJSHBRR-OMMRNRRISA-N
4.4 Canonical SMILES
CC[C@H](C)[C@@H]([C@@](C)(/C=C\C1=CC2=CC(=O)[C@]([C@@H]([C@H]2CO1)O)(C)O)O)O
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
