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
-3.2309 0.9209 -0.7688 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6160 -0.6570 -2.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8107 -1.2893 -0.9134 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6601 -1.4219 -0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 -0.6803 0.1091 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6214 -0.0377 -0.8311 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8980 1.4549 -1.0373 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7444 0.0676 1.4865 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1814 1.8042 -0.2675 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0857 1.5515 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7462 -0.1109 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 -2.1666 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3907 2.1823 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 -0.4255 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3255 1.0940 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1455 -2.3546 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2122 -1.3943 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7298 -0.5497 2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6611 1.3865 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5014 -1.7640 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6831 0.5128 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6629 -0.9151 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9106 2.7924 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0917 1.6633 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7644 0.0393 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4868 2.8364 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0479 1.8036 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3328 2.1966 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3770 -2.6602 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9999 -2.7045 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2018 2.9319 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8238 2.6936 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4440 -3.3934 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1188 -2.2419 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7451 -0.5987 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7657 0.0467 3.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 -1.5606 2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1083 -0.2709 -2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 -2.7744 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6763 0.8536 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7807 3.5167 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9265 2.9220 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2218 3.0456 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 6 1 0 0 0 0
2 38 1 0 0 0 0
3 14 2 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,11R,12R,13S,16R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
4.2 InChl
InChI=1S/C19H20O4/c1-9-5-12(20)7-11-3-4-18-10(2)6-15(23-17(18)21)14-8-13(9)16(11)19(14,18)22/h5,7,10,14-15,22H,3-4,6,8H2,1-2H3/t10-,14-,15+,18+,19-/m1/s1
4.3 InChlKey
UYWLIDSGDVLTEF-RNPISMCUSA-N
4.4 Canonical SMILES
CC1CC2C3CC4=C5C3(C1(CCC5=CC(=O)C=C4C)C(=O)O2)O
4.5 lsomeric SMILES
C[C@@H]1C[C@H]2[C@H]3CC4=C5[C@]3([C@]1(CCC5=CC(=O)C=C4C)C(=O)O2)O
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
