3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-0.0348 -2.3793 -0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7159 0.8757 2.1777 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2102 2.8146 0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9348 -2.7676 0.9588 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 -0.1560 1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 -0.1057 0.1339 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5306 0.5085 -0.1039 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0913 0.8480 -0.1654 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6398 -0.6049 -0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9158 -1.4154 -0.6686 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4816 0.1576 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0752 -0.3004 1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 1.3662 -1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4020 -0.7149 -1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2864 -2.0614 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 0.6307 -1.5089 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1155 1.7241 1.0936 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2839 -1.0662 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0999 1.7475 -1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2022 -1.9978 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 -0.0400 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6926 0.7296 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2893 -0.2813 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3729 1.1747 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 1.3136 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 1.2092 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 1.4574 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 -1.2444 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6985 -1.1619 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 -0.4308 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 2.2972 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2079 0.8307 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7440 -0.9047 -2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1288 -1.5403 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6262 -2.4738 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2083 -2.9277 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9089 0.6274 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0977 2.1538 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9319 -0.7371 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2411 -1.5749 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 2.0031 -2.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3867 2.6637 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5743 0.5668 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2255 -0.7677 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7566 -0.9971 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 2.0678 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9020 1.4999 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3436 0.7360 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4849 3.5012 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4579 1.8368 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1270 1.2866 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
3 49 1 0 0 0 0
4 20 2 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 18 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 19 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
21 22 1 0 0 0 0
22 25 2 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 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,8R,9R,12S,13S,16R)-9-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
4.2 InChl
InChI=1S/C20H26O5/c1-10-11-4-5-12-19(8-11,15(10)21)17(23)25-13-6-7-18(2,3)14-16(22)24-9-20(12,13)14/h11-14,16,22H,1,4-9H2,2-3H3/t11-,12-,13+,14-,16-,19+,20-/m1/s1
4.3 InChlKey
QOAOBBJDPFYUKJ-RVMSTXCCSA-N
4.4 Canonical SMILES
CC1(CCC2C3(C1C(OC3)O)C4CCC5CC4(C(=O)C5=C)C(=O)O2)C
4.5 lsomeric SMILES
CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)C
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
