3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
2.0317 -2.9665 -1.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3450 -1.7415 -1.8460 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7254 0.8885 -0.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5846 1.7593 2.4112 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1941 0.9367 1.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 -2.8610 -0.2542 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4084 -2.3368 -0.0215 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8171 -0.9063 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1003 -1.9307 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6355 -4.2001 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0569 -0.2233 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8499 -1.2661 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2677 -0.8315 0.0834 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3058 1.3027 1.0780 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3852 0.3900 -0.8427 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1844 -0.4083 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5397 1.6380 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0328 2.0020 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4241 1.5193 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1698 0.5422 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4991 2.0515 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7741 2.5852 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4214 3.1393 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1929 -0.7252 2.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 1.6425 -2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 -2.8897 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0678 -0.3625 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7440 -0.8894 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1080 -4.6995 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2147 -4.0820 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5065 -4.8597 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2052 -0.4188 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 -0.7058 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9160 -1.9982 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 -0.4301 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 -1.6780 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 0.0596 -1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4289 1.1345 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7564 2.7125 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4278 1.3466 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2254 1.9674 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4793 1.9216 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3744 1.2907 2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 2.6149 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0142 3.6343 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5322 3.9316 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4657 -1.4115 2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9277 -0.3116 3.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3197 2.5192 -3.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9970 0.9233 -3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7253 1.1912 -2.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 9 2 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 24 2 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 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
(1S,4S,6S,9S,10E,13E,15S)-9-hydroxy-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-10,13-diene-3,17-dione
4.2 InChl
InChI=1S/C20H26O5/c1-12-6-5-8-19(3,23)9-7-17-20(4,25-17)16(21)11-14-13(2)18(22)24-15(14)10-12/h5,8,10,14-15,17,23H,2,6-7,9,11H2,1,3-4H3/b8-5+,12-10+/t14-,15-,17-,19+,20+/m0/s1
4.3 InChlKey
NTIKLJYWIVBJQI-ZBBPEXIESA-N
4.4 Canonical SMILES
C/C/1=C\[C@H]2[C@@H](CC(=O)[C@@]3([C@@H](O3)CC[C@](/C=C/C1)(C)O)C)C(=C)C(=O)O2
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
