3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-2.3309 2.8474 0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9469 -2.8565 -0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2916 3.0885 -0.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5291 -2.3152 -0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1924 -0.8022 -0.2927 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6492 0.1338 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1157 0.4297 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5359 -1.9244 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9441 -1.3828 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9844 -2.0319 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 -0.4996 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3501 -1.3036 -1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2594 0.8436 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4228 0.5725 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5982 1.6829 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7921 0.8063 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1367 1.9387 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2651 -1.5427 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1681 1.0685 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0847 0.0213 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6330 -1.2871 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5415 0.3263 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8884 1.0383 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0673 1.1481 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9227 -1.8244 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2855 -2.9042 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9151 -1.9221 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9701 -1.5287 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 -3.0875 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0862 -1.5722 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9958 -0.5472 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7837 -2.2185 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3816 -1.5270 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6643 0.6645 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3266 1.9268 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2814 0.4994 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3507 1.6545 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0375 0.0868 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4876 0.3257 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 2.0945 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7152 3.5999 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1411 -0.5893 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7557 -3.3959 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4296 2.0305 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9723 1.1678 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5456 0.4513 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8505 0.6420 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1529 1.2769 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6176 2.1458 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1635 -2.1775 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 41 1 0 0 0 0
2 18 1 0 0 0 0
2 43 1 0 0 0 0
3 17 2 0 0 0 0
4 21 1 0 0 0 0
4 50 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 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 18 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 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 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 21 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR)-5,6,10-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
4.2 InChl
InChI=1S/C20H26O4/c1-10(2)11-9-12-13(16(23)14(11)21)20(5)8-6-7-19(3,4)18(20)17(24)15(12)22/h9-10,21,23-24H,6-8H2,1-5H3/t20-/m1/s1
4.3 InChlKey
QDFALZMZLBCVCD-HXUWFJFHSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=C2C(=C1)C(=O)C(=C3C2(CCCC3(C)C)C)O)O)O
4.5 lsomeric SMILES
CC(C)C1=C(C(=C2C(=C1)C(=O)C(=C3[C@@]2(CCCC3(C)C)C)O)O)O
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
