3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
0.7401 1.9017 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 -4.2030 0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4845 -0.8394 -0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3494 1.2808 0.7317 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6487 -0.1270 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5377 -0.9234 -0.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8544 -0.7484 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4717 2.3558 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5332 -2.3358 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8691 -0.2145 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9783 -2.1498 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0395 1.2023 2.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 -0.1620 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8901 1.1744 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8173 -3.0001 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1493 2.4644 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8851 0.5884 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 1.6861 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 -0.8788 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0897 1.8907 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3043 -0.1720 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2117 -0.0041 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2998 1.2135 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3677 -1.0133 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 3.3334 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 2.2817 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2563 -2.9843 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 -2.3027 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 -2.6366 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0031 -2.1303 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3813 2.1782 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8632 0.5019 2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8053 0.8787 2.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7793 -0.9719 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9976 0.4546 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4409 2.2456 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 3.5206 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0302 2.1049 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1297 -1.9555 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0852 2.9736 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0770 -1.0302 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7018 0.5635 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8902 -0.0202 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2328 1.7699 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3030 -1.7917 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 14 1 0 0 0 0
2 15 2 0 0 0 0
3 21 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 2 0 0 0 0
10 19 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 20 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 22 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,7Z,11S)-16-hydroxy-7,11-dimethyl-12-oxatetracyclo[9.7.1.05,19.013,18]nonadeca-5(19),7,13(18),14,16-pentaen-3-one
4.2 InChl
InChI=1S/C20H22O3/c1-12-4-3-7-20(2)19-13(8-12)9-15(22)11-17(19)16-10-14(21)5-6-18(16)23-20/h4-6,10,17,21H,3,7-9,11H2,1-2H3/b12-4-/t17-,20+/m1/s1
4.3 InChlKey
ZGLOKAFKRCGNKC-PGAVCWDASA-N
4.4 Canonical SMILES
C/C/1=C/CC[C@]2(C3=C(C1)CC(=O)C[C@@H]3C4=C(O2)C=CC(=C4)O)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
