3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
2.3691 2.1044 -0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3233 -3.2930 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 -2.7436 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3751 0.3085 -0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4146 1.2274 -0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6865 0.3508 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4599 -1.0341 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7491 0.8121 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0371 -0.5612 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9300 -1.5409 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 0.7802 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 -1.9487 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1589 2.6346 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8341 1.7006 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 -0.1282 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3457 -1.0278 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8295 -1.4912 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1410 1.2401 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3970 -0.1224 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4957 2.7322 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0188 3.2266 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0054 3.0931 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6413 2.7634 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6987 2.7778 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5602 -2.0892 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6483 -2.2002 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 1.9521 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4117 -0.4776 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 -3.5016 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9680 -0.4574 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4567 3.8154 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4620 2.4783 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6899 2.4384 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 10 2 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
18 19 2 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dihydroxy-4-methoxy-10-methylacridin-9-one
4.2 InChl
InChI=1S/C15H13NO4/c1-16-9-6-4-3-5-8(9)14(19)12-10(17)7-11(18)15(20-2)13(12)16/h3-7,17-18H,1-2H3
4.3 InChlKey
YIBYVKSDVRSLGT-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C(=O)C3=C1C(=C(C=C3O)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
