3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-2.0492 2.6088 0.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5688 3.1157 -0.2937 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1990 -2.0269 0.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8881 0.6560 0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5928 -0.8618 -0.3810 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0823 -0.1114 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5952 0.2819 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9541 -2.0514 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3737 -1.5974 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3779 -2.5836 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 -0.4600 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 -1.2531 -1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 0.1305 1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0602 0.7026 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 1.5665 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 0.8839 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2429 1.9427 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 -1.4232 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 1.2559 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2430 -1.0582 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5893 0.2825 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7903 -1.7467 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2880 -2.9078 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4241 -1.7437 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3781 -1.8738 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3791 -3.4878 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7170 -2.9084 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2832 -0.4421 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0449 -2.1377 -2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 -1.4786 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4620 -0.1984 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3834 1.1897 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7671 -0.4143 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0738 0.2860 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7486 0.6856 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 1.7474 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 -2.4808 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8834 2.3031 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5278 3.4292 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9843 -1.6859 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4755 -0.0547 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 39 1 0 0 0 0
2 17 2 0 0 0 0
3 20 1 0 0 0 0
3 40 1 0 0 0 0
4 21 1 0 0 0 0
4 41 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 2 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 18 2 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR)-6,7,10-trihydroxy-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
4.2 InChl
InChI=1S/C17H20O4/c1-16(2)5-4-6-17(3)10-8-12(19)11(18)7-9(10)13(20)14(21)15(16)17/h7-8,18-19,21H,4-6H2,1-3H3/t17-/m1/s1
4.3 InChlKey
MLGLJFWISHCOAE-QGZVFWFLSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1=C(C(=O)C3=CC(=C(C=C32)O)O)O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC(C1=C(C(=O)C3=CC(=C(C=C23)O)O)O)(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 南蛇藤根 |
Oriental Bittersweet Root |
Celastrus orbiculatus [Syn. Celastrus articulatus |
7. 相关靶点
8. 相关疾病
