3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-3.2108 1.7924 0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6374 -2.7963 -0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -2.2378 -0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0653 -0.1415 0.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0206 -0.3085 -0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3035 2.3575 -0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 1.1142 -0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 0.1615 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9735 0.7925 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3661 -0.5580 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0893 -1.2048 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3286 -1.6127 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7787 0.4954 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7157 -0.9328 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.7543 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7816 2.5021 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0653 -2.1922 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7558 -0.4859 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 0.0436 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3480 1.3854 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4002 -1.8282 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 2.4003 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8625 -0.0596 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5892 -0.4409 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 2.8185 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6535 2.5793 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0215 3.0222 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 3.0744 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8013 -3.2447 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1543 -2.5941 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3470 -2.8209 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1781 1.9322 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3810 2.1588 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1657 2.0759 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3137 3.4846 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4617 0.6938 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8745 0.2354 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9111 -1.0330 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0995 -1.2486 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5076 0.4972 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6483 -0.6882 1.1334 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 12 2 0 0 0 0
3 14 1 0 0 0 0
3 31 1 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 20 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
13 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 21 2 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
21 30 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 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dihydroxy-2,5,6-trimethoxy-10-methylacridin-9-one
4.2 InChl
InChI=1S/C17H17NO6/c1-18-9-7-10(19)16(23-3)15(21)12(9)14(20)8-5-6-11(22-2)17(24-4)13(8)18/h5-7,19,21H,1-4H3
4.3 InChlKey
SMZNQRJKSRSJJH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC(=C(C(=C2C(=O)C3=C1C(=C(C=C3)OC)OC)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 东风橘根 |
Boxleaf Atalantia Root |
Atalantia buxifolia [Syn. Severinia buxifolia ] |
7. 相关靶点
8. 相关疾病
