3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
-2.8213 0.7550 1.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 -3.3713 0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7173 -3.3276 -0.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 1.8808 0.1531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9504 0.6661 0.0907 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 0.0369 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4749 0.7224 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5889 -1.3559 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7769 -1.3150 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1567 -0.0594 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6964 0.0567 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6338 -2.0268 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 -1.4548 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7983 -2.1381 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5206 2.2167 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0903 -2.0167 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0075 2.1304 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4325 0.5302 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2760 -2.2193 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8934 2.9052 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5987 -0.2290 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8677 -2.0609 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5202 -1.6010 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0021 4.2276 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0768 -1.5272 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 0.8999 2.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3801 4.8509 -2.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7480 5.2172 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7973 -1.6092 -2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8273 -0.7838 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3435 2.4673 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2773 2.6557 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9306 -3.0543 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6567 -1.5945 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8121 2.4957 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1656 2.5656 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2585 2.5851 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2317 -3.2947 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1082 2.2520 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5732 0.2516 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3788 -2.6013 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4262 -2.1879 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1172 -3.7874 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3599 1.9445 2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2471 0.6260 3.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 0.2813 2.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3495 2.1040 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 4.0928 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2981 5.4378 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5807 5.5099 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5273 4.7616 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1005 5.8585 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6281 5.8543 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2015 -2.1365 -2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7441 -2.1469 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0063 -0.6051 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6118 -1.1283 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6190 0.2887 0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9071 -0.9221 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 26 1 0 0 0 0
2 12 1 0 0 0 0
2 43 1 0 0 0 0
3 14 2 0 0 0 0
4 18 1 0 0 0 0
4 47 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 17 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 15 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
10 18 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
15 20 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 22 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5-dihydroxy-3-methoxy-10-methyl-2,4-bis(3-methylbut-2-enyl)acridin-9-one
4.2 InChl
InChI=1S/C25H29NO4/c1-14(2)10-12-17-22-20(24(29)18(25(17)30-6)13-11-15(3)4)23(28)16-8-7-9-19(27)21(16)26(22)5/h7-11,27,29H,12-13H2,1-6H3
4.3 InChlKey
XCHVRLXEQIEULZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C(=C1OC)CC=C(C)C)O)C(=O)C3=C(N2C)C(=CC=C3)O)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
