3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-2.2447 2.3675 0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3283 -2.6420 -0.4557 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7051 -2.3387 0.6855 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4395 -0.1459 -2.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 0.5652 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5299 -0.8592 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5013 0.6372 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7960 -1.9184 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6858 -0.5197 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3167 -1.8964 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6128 0.9997 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6036 1.5038 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2699 -0.3693 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8779 1.8947 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3401 0.8967 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4910 2.0221 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6446 -1.5326 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8138 1.0556 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 0.0138 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1520 0.0698 0.3677 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0734 -1.3488 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7635 0.6700 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5601 0.8750 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6090 -0.9443 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3792 -1.0633 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9299 -1.7553 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 -2.9094 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8082 -2.5414 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1874 -2.3297 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2063 0.4044 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7039 0.8976 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3825 2.0486 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4331 2.5615 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6876 1.3737 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 1.2982 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4682 2.8077 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0826 3.0288 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5672 -0.9387 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8560 0.6702 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4714 1.6965 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 1.9520 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6330 0.7406 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0373 0.5220 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2061 2.4214 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4969 -0.0168 -2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 44 1 0 0 0 0
2 17 2 0 0 0 0
3 21 2 0 0 0 0
4 22 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-2-[(2R)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
4.2 InChl
InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20-21H,4-5,8-9H2,1-3H3/t10-/m0/s1
4.3 InChlKey
LGZFJHSOBYVDLA-JTQLQIEISA-N
4.4 Canonical SMILES
CC(CO)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O
4.5 lsomeric SMILES
C[C@@H](CO)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=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
