3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-2.0274 1.3081 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 0.4837 -2.8984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 -2.9067 -0.5187 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5374 -0.1405 2.4032 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8706 2.6106 -0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 -1.3383 -0.0416 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2342 -0.4156 -1.1115 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4790 -2.2105 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4468 0.3382 -0.4771 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6673 -1.3537 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3996 -0.6014 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6733 -2.1720 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 0.6102 -1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7838 -1.2259 -2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0448 -3.4856 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7104 -2.6950 2.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0235 -2.0492 0.0988 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3043 1.7937 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6978 2.3238 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5427 -0.6564 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 1.5568 -0.7299 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7923 0.0943 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9611 1.5875 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6692 0.2122 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8386 2.3981 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2208 2.6094 1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 3.3243 1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0591 -0.6252 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9887 0.8384 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 -0.6301 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3906 -1.9847 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8851 -1.3025 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2092 -0.0257 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 -1.8901 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4199 -3.2328 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6395 -1.8522 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0248 -1.8701 -2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1319 -0.5485 -3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6397 -3.2836 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7063 -4.0182 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2640 -4.1993 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0562 -3.4332 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 -3.1737 2.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2234 -1.8609 2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 -2.3824 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4177 2.6033 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3090 1.5433 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7820 2.3418 -2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 3.3703 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8436 1.9478 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7398 -0.2825 -2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6405 -3.8155 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4329 3.5957 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2292 2.4899 2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2075 2.8071 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9424 4.1847 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2945 3.6829 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 25 1 0 0 0 0
2 13 2 0 0 0 0
3 17 1 0 0 0 0
3 52 1 0 0 0 0
4 24 2 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
25 27 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,4R,8R,9S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
4.2 InChl
InChI=1S/C22H30O5/c1-12-14-6-7-18(25)22(5)17(11-16(24)15(10-14)20(12)26)21(3,4)9-8-19(22)27-13(2)23/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3/t14-,16-,17-,19-,22-/m1/s1
4.3 InChlKey
NUUWPMNNBHROPI-ASAQZKIWSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC(C2C1(C(=O)CCC3C=C(C(C2)O)C(=O)C3=C)C)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1(C(=O)CC[C@@H]3C=C([C@@H](C2)O)C(=O)C3=C)C)(C)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
