3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
4.5959 -0.7501 -1.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0012 -0.4266 -0.7884 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2293 -0.3456 -0.6311 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5803 0.7856 0.2017 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0788 0.9124 -0.0603 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6108 -0.4198 0.3596 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7255 -0.1596 -0.2361 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5555 -1.6776 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4824 1.9866 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0208 -1.6167 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 1.3838 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 2.0742 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0785 -0.1565 -2.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1321 -0.3270 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0423 2.1872 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7705 0.8641 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 -1.6316 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0557 -0.7113 1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2632 1.0052 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3747 -1.4907 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9575 -0.3258 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3246 -1.1601 2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6895 0.5511 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 1.0882 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4033 -0.5885 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7677 -1.9359 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -2.4995 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4543 2.7061 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1866 2.5180 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2557 -1.5766 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3817 -2.5621 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3402 1.7406 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5514 1.7260 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0672 3.0211 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4870 1.9194 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5564 0.7599 -2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5395 -0.9929 -2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0364 -0.1155 -2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1118 2.6866 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5458 2.8356 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7999 -2.0968 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4548 -2.3175 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 -1.6989 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6924 1.4889 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4782 1.6191 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5173 -1.3108 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9137 -2.4067 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5622 -1.5582 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 43 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 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 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 3 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1
4.3 InChlKey
ICTXHFFSOAJUMG-SLHNCBLASA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 北苍术 |
Chinese Atractylodes |
Atractylodes chinensis |
7. 相关靶点
8. 相关疾病
