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
-0.8331 4.0977 0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5788 2.8380 0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1750 -2.3669 0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5128 1.1627 -0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1098 -1.0494 -0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9718 -1.4875 -0.3891 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7244 -0.0020 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4815 0.6991 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9527 0.6181 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5739 -0.2468 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2199 -0.1376 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 -1.5508 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4017 -1.4441 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 2.0810 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7144 -0.7718 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 2.0113 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7688 2.7353 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9345 -0.0580 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 -2.6806 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7610 -1.1881 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2270 -2.4850 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7268 -2.8249 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7061 -1.5776 -1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 4.6766 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6019 -1.0486 -1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0782 -0.8899 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9982 0.5327 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9533 -1.4111 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8667 0.0569 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 2.5541 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 -3.6764 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 -3.3481 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2370 -2.7773 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1082 -3.4367 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6755 -3.3501 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9542 -0.5786 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6586 -2.0997 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1362 -2.1073 -2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2324 2.5256 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 1.6443 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0275 5.7641 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9553 4.3529 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1757 4.4087 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 -0.2225 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3807 -2.0018 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6868 -0.9170 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 14 1 0 0 0 0
2 39 1 0 0 0 0
3 13 2 0 0 0 0
4 18 1 0 0 0 0
4 40 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
14 17 2 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3,6-dimethoxyfluoren-9-one
4.2 InChl
InChI=1S/C19H21NO5/c1-20(2)8-7-10-9-13(25-4)19(23)16-14(10)17(21)11-5-6-12(24-3)18(22)15(11)16/h5-6,9,22-23H,7-8H2,1-4H3
4.3 InChlKey
NAQHNUUPLJAHRT-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCC1=CC(=C(C2=C1C(=O)C3=C2C(=C(C=C3)OC)O)O)OC
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
