3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
2.2452 -3.0010 -0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5622 1.1270 0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0970 -0.8673 0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4795 0.1799 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9092 1.5283 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1141 2.6367 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3808 2.2730 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8933 0.9077 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 -0.1178 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 -0.8191 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2757 1.8459 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2730 0.6546 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2116 -2.2917 0.1494 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8282 -0.4944 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2315 0.8356 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4960 -1.3783 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7602 -0.6053 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7414 3.2686 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8732 -1.6187 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2534 1.7263 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -2.7927 1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 -2.9974 -1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3537 2.8198 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 3.5737 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1776 2.2663 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1125 3.0631 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3173 -2.5721 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6030 -1.2572 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 -2.2131 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 3.7553 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8129 3.3668 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2370 3.8209 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2409 -2.5996 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9642 2.2140 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2669 1.3463 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3094 2.4735 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 -2.8481 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 -3.8161 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5441 -2.1634 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0723 0.2996 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2416 -1.7944 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8755 -3.4919 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9525 -1.9839 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1234 -3.5670 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 40 1 0 0 0 0
3 17 1 0 0 0 0
3 41 1 0 0 0 0
4 5 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 17 2 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 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
4-(1-methoxyethyl)-1,8-dimethyl-9,10-dihydrophenanthrene-2,7-diol
4.2 InChl
InChI=1S/C19H22O3/c1-10-13-5-6-14-11(2)18(21)9-16(12(3)22-4)19(14)15(13)7-8-17(10)20/h7-9,12,20-21H,5-6H2,1-4H3
4.3 InChlKey
XPMKDCLPDROINI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)O)C(C)OC)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
