3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-1.3216 2.5579 0.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 2.4470 -0.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2232 2.1343 -0.5775 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6042 -0.7535 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0745 -0.7962 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0611 0.6808 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3017 0.2974 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4269 -2.1668 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4719 1.7109 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1211 -2.2828 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1812 0.1607 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2370 -1.2214 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1231 -1.6576 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7655 -1.1018 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9694 1.6015 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0301 1.2372 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1591 -1.2554 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9829 -0.1672 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 1.0753 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4637 -0.3568 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9189 -1.3425 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0126 -0.8012 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1559 0.7540 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7573 0.9304 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 -2.9519 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2487 -2.3689 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8769 1.6092 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7246 2.7123 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 -3.2183 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 -2.3249 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8579 -0.6558 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3264 -1.1036 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0287 -2.2796 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2030 -1.5298 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6335 -1.4182 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9545 -2.7205 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5834 -2.2365 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9624 0.5935 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 -2.3582 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0125 -1.3873 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5551 -1.0275 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7159 -0.0970 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1073 -0.8402 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6503 -1.7946 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 3.1497 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7147 2.7980 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 1 0 0 0 0
2 45 1 0 0 0 0
3 19 1 0 0 0 0
3 46 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one
4.2 InChl
InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3
4.3 InChlKey
NPQAMUFQEFLLCY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=C2C(=C1)CCC3=C2C(=O)CCC3(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
