3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-2.8533 -3.1840 -0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5049 -0.2589 0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4590 2.2752 -0.8883 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2264 1.8061 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9190 0.4735 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1111 1.8298 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9554 0.6277 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1487 -0.7124 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 -0.6191 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3206 0.4207 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 0.7468 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 -1.9318 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9746 -0.8015 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1581 -1.7149 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2340 -1.9754 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1465 -0.3573 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5497 -1.5851 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1250 1.6363 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0263 2.0503 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4690 -0.8692 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5688 2.1431 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8294 2.6330 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0703 1.9859 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6035 2.7721 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 1.8284 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2897 -2.8682 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7407 -2.6932 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1537 -2.4570 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8646 2.7557 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1077 1.9556 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6414 2.4802 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8645 -0.2165 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8877 -0.5662 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8486 -1.8727 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1554 3.1415 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2085 1.4796 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6608 2.1716 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1811 -3.8855 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8817 -1.1279 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 38 1 0 0 0 0
2 16 1 0 0 0 0
2 39 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 7 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 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 16 2 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 17 2 0 0 0 0
14 27 1 0 0 0 0
16 17 1 0 0 0 0
17 28 1 0 0 0 0
18 21 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,7-dihydroxy-2,8-dimethyl-9,10-dihydrophenanthren-1-yl)ethanone
4.2 InChl
InChI=1S/C18H18O3/c1-9-12-4-5-14-15(13(12)6-7-16(9)20)8-17(21)10(2)18(14)11(3)19/h6-8,20-21H,4-5H2,1-3H3
4.3 InChlKey
BKYRXSJSNCLUHM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1CCC3=C(C(=C(C=C32)O)C)C(=O)C)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
