3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-3.1371 -0.6182 -1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6282 -0.3541 -1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1742 0.2059 1.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2625 0.2038 -1.4830 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7950 -0.0582 0.6338 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2622 -0.1923 0.3214 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4639 -1.4258 0.5357 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6930 -0.0293 0.8212 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9123 0.9896 -0.0509 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5319 1.1864 0.4300 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8322 -1.5195 -0.0790 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6495 -2.1556 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5116 -1.2838 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9740 -1.3869 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0841 0.0667 0.1435 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8506 2.1932 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3937 0.9834 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2644 1.5753 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0470 0.4559 2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2803 2.2508 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7992 0.3878 2.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4601 -0.3296 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 2.1392 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6114 0.8665 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2282 -0.4958 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1633 -1.9612 1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2916 -0.4611 -1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2048 -1.2330 -3.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1913 -0.5144 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2738 -2.0480 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 0.6025 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5134 1.5210 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5266 -2.1934 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2673 -1.7079 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5818 -3.2373 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5946 -1.0940 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9685 -2.2638 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 -1.7760 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 -2.1354 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6689 2.8110 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7321 2.8357 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8694 2.0872 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6918 1.8295 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1223 0.4983 2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6474 1.4602 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6046 -0.2110 2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 3.1659 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8235 0.5263 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3510 1.3231 2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 -0.3764 2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0330 2.9486 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0191 1.6313 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7209 -2.5395 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 -2.1164 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1827 -2.3325 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0750 -2.2963 -2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3734 -0.8579 -3.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1319 -1.1028 -3.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 27 1 0 0 0 0
2 22 2 0 0 0 0
3 25 2 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 23 1 0 0 0 0
17 24 2 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
4.2 InChl
InChI=1S/C24H30O4/c1-13(25)24(28-14(2)26)10-8-18-16-6-5-15-11-21(27)17-12-20(17)23(15,4)19(16)7-9-22(18,24)3/h5-6,11,16-20H,7-10,12H2,1-4H3/t16-,17+,18-,19-,20-,22-,23-,24-/m0/s1
4.3 InChlKey
ARUYPSAYKHCXNE-UQNNAPNASA-N
4.4 Canonical SMILES
CC(=O)C1(CCC2C1(CCC3C2C=CC4=CC(=O)C5CC5C34C)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)C)OC(=O)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
