3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
0.8043 2.7069 -1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1312 2.4666 1.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1171 1.2440 2.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 -2.2616 0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4439 -1.1524 2.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 1.1855 -0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 1.6614 -1.0870 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3918 1.3820 0.3816 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2409 1.3671 -1.6435 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3314 0.0905 0.8357 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1865 0.6543 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7827 0.0572 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8984 1.2943 0.6908 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6206 0.6368 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 -1.1836 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4443 -0.5137 -0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5232 0.0550 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7888 -0.6168 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2493 -0.5749 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7872 -1.1259 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1106 -1.8535 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8819 0.0656 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4019 -2.2699 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4908 -1.0745 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7506 -2.2404 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9853 1.5517 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 1.0675 -2.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3004 0.0507 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3867 2.2032 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6572 0.5804 -2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0803 1.5940 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5044 -0.3122 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6928 0.3070 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7466 -1.4629 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3212 3.2803 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0754 1.1863 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0655 -2.1439 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7396 -2.6523 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2968 -1.8027 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8485 -3.1943 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5421 -1.0689 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2239 -3.1290 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5524 1.0019 -0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 13 1 0 0 0 0
3 36 1 0 0 0 0
4 15 2 0 0 0 0
5 18 2 0 0 0 0
6 22 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,7S,11S,19R)-1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-5(10),13(18),14,16-tetraene-9,12-dione
4.2 InChl
InChI=1S/C19H18O6/c1-7-5-9-12(11(21)6-7)14-15(22)8-3-2-4-10(20)13(8)17(23)19(14,24)18-16(9)25-18/h2-4,7,14,16-18,20,23-24H,5-6H2,1H3/t7-,14+,16-,17+,18-,19-/m0/s1
4.3 InChlKey
KALVKBCVJGXOKE-GPFIERFBSA-N
4.4 Canonical SMILES
C[C@H]1CC2=C([C@@H]3C(=O)C4=C([C@H]([C@@]3([C@@H]5[C@H]2O5)O)O)C(=CC=C4)O)C(=O)C1
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
