3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-4.3113 -0.9907 -0.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2062 0.0665 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2527 -0.5434 0.2293 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1275 0.6774 -0.2486 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1586 -0.4308 -0.4922 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6709 0.6262 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9562 -1.8486 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 2.0002 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8130 0.9272 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9331 2.1387 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0511 -0.5787 1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3893 -1.9547 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 -1.6010 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2083 -0.7896 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0948 1.0313 1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3931 1.5902 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5324 -1.3467 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1153 1.0905 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0427 -0.0640 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0630 0.6469 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9789 -0.4874 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 -1.9034 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4065 -2.7271 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 2.0712 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 2.8617 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4086 3.0412 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 2.3057 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 -0.4892 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6100 0.2181 2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 -1.5284 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4524 -1.9975 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8331 -2.8792 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 -2.5277 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1455 -1.7721 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6842 2.0027 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8169 0.2960 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1874 1.1131 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1055 2.6331 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4826 1.5409 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 1.3344 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5890 -1.2707 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1776 -2.1708 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5523 2.0681 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 18 2 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 35 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
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4b,8,8-trimethyl-3,4,4a,5,6,8a,9,10-octahydrophenanthrene-2,7-dione
4.2 InChl
InChI=1S/C17H24O2/c1-16(2)14-7-4-11-10-12(18)5-6-13(11)17(14,3)9-8-15(16)19/h10,13-14H,4-9H2,1-3H3
4.3 InChlKey
VGYAJEXWVMZZIR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C2CCC3=CC(=O)CCC3C2(CCC1=O)C)C
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
