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
-3.3788 -1.9466 0.5007 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7390 -3.9456 -0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 -2.4223 -0.8478 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0731 3.3218 0.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6191 0.8512 0.1626 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0486 -0.3932 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6793 -1.5559 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4220 -0.5555 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 0.9624 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 -0.1662 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 -1.4557 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3328 0.6075 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0412 -1.8073 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0625 -2.8118 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1806 2.0714 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 -2.9328 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 2.1494 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2083 -0.1058 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 1.1589 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1188 2.2136 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8605 1.0890 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7909 2.2057 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3749 2.7057 -2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2274 2.9757 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7809 -2.2134 1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1936 0.2369 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9768 1.3188 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3036 2.9227 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3675 2.3563 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0133 2.1153 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7863 -3.9027 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8029 -0.9797 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6946 0.6428 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6319 3.1471 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9443 1.1417 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6871 -3.7699 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6780 3.2157 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0283 2.1155 -2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4676 2.6466 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0836 3.7468 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8461 2.5777 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 4.0155 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3206 2.9734 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8394 -1.9577 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2075 -1.6276 2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6573 -3.2798 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 25 1 0 0 0 0
2 14 1 0 0 0 0
2 36 1 0 0 0 0
3 11 2 0 0 0 0
4 17 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
12 19 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
14 16 2 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 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
1,5-dihydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)acridin-9-one
4.2 InChl
InChI=1S/C20H21NO4/c1-11(2)8-9-12-16(25-4)10-15(23)17-19(12)21(3)18-13(20(17)24)6-5-7-14(18)22/h5-8,10,22-23H,9H2,1-4H3
4.3 InChlKey
ICOVYJLPIYGGGL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C(C2=C1N(C3=C(C2=O)C=CC=C3O)C)O)OC)C
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
