3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
3.5875 0.2297 -1.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8585 -1.3849 0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0228 -0.0046 0.8729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1005 -0.5650 -0.4152 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0493 0.7188 -0.3656 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2979 -0.1845 -1.0599 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3856 0.4973 0.4359 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0670 -1.1426 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3039 1.9754 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1313 -0.1604 1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2520 -1.4018 1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8924 1.0554 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0110 2.2584 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 -1.6521 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3576 -1.3045 -1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1780 1.8037 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3519 -0.3392 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 -1.4255 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0811 1.1202 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9049 -0.0938 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2972 0.9586 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 0.0898 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6104 -2.0932 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6692 -0.4636 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9290 2.8659 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1180 1.8742 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 0.5622 2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 -0.4269 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7886 -2.2313 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0329 -1.7369 2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8313 2.4913 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4781 3.1464 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9202 -1.2596 -2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6790 -2.0441 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0977 -2.5322 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 -2.2811 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 -1.0750 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2799 2.3895 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6980 2.4427 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1918 1.5979 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8025 -1.8270 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1153 -2.1107 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 2.0453 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2128 -0.3003 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 44 1 0 0 0 0
2 17 2 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 19 2 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C17H24O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h10,13-14H,3-9H2,1-2H3,(H,19,20)
4.3 InChlKey
DXXGHDAWCPTRPU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC3=CC(=O)CCC23)(C)C(=O)O
4.5 lsomeric SMILES
-
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
