3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 46 0 1 0 0 0 0 0999 V2000
0.7908 2.5238 0.7311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2111 0.3049 -1.1609 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4626 -1.9705 -1.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0222 -1.3342 0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7372 -0.9414 0.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5302 -0.3780 -0.4825 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8852 0.9899 -1.0094 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3391 1.4195 -0.8441 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2112 0.2526 1.4107 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2669 1.7634 0.6758 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0731 2.0343 -0.5262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9336 -0.3007 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1245 -2.2882 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3240 1.0061 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 -0.9622 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3109 -2.6921 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 -1.5983 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5364 -0.0952 2.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6629 1.4348 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7417 -1.8347 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 0.6144 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8566 2.9255 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8776 -0.8736 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6218 -0.9739 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7432 0.9362 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 2.2925 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4175 0.2974 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0001 2.4533 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2320 2.8847 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9457 -2.1925 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 -3.1207 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7151 -3.5225 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 -3.1033 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4981 -1.0966 2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3695 -0.0622 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7570 0.6172 2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 -2.8482 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6807 1.0922 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 3.3355 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8862 3.1910 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6281 3.4278 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 15 2 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(11S,12R,13S,19R)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione
4.2 InChl
InChI=1S/C19H18O4/c1-7-5-10(20)6-9-3-4-19-8(2)15-17(23-18(19)21)13-14(19)12(9)11(7)16(13)22-15/h5-6,8,13-17H,3-4H2,1-2H3/t8-,13+,14+,15?,16+,17?,19?/m0/s1
4.3 InChlKey
QNJIIOHVULPMRL-OFSDVKARSA-N
4.4 Canonical SMILES
CC1C2C3C4C5C1(CCC6=CC(=O)C=C(C(=C56)C4O2)C)C(=O)O3
4.5 lsomeric SMILES
C[C@H]1C2C3[C@@H]4[C@@H]5C1(CCC6=CC(=O)C=C(C(=C56)[C@H]4O2)C)C(=O)O3
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
