3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
2.7829 2.1101 0.2345 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0438 -2.2828 0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5240 -2.5798 0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5031 2.4060 -0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9482 1.3587 -0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4586 -0.4769 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 0.8818 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9122 -0.1000 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 -0.9689 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0903 0.5475 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 -0.8231 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6333 -1.3874 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7254 1.2506 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 1.7402 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 -0.6127 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3541 1.0805 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1068 -1.6465 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0056 -1.0815 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4834 0.2597 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3594 -1.0997 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1776 -0.6419 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8384 -1.1562 -2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9347 0.4586 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1201 2.7638 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0322 2.3494 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3112 2.7952 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 0.1299 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2370 -1.4623 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0328 -2.7076 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5076 -1.8859 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4647 0.6749 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2412 -1.7340 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2157 -2.7853 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2348 -1.9304 -2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9797 -0.3431 -2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8148 -1.5918 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 0.4906 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0134 0.3180 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6683 1.4295 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1510 3.1203 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0412 2.0929 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 3.6252 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6396 2.8242 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 24 1 0 0 0 0
2 9 1 0 0 0 0
2 33 1 0 0 0 0
3 12 2 0 0 0 0
4 16 1 0 0 0 0
4 43 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
13 14 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)-10H-acridin-9-one
4.2 InChl
InChI=1S/C19H19NO4/c1-10(2)7-8-11-15(24-3)9-13-16(18(11)22)19(23)12-5-4-6-14(21)17(12)20-13/h4-7,9,21-22H,8H2,1-3H3,(H,20,23)
4.3 InChlKey
LIBMMBBIHSDVBG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(N2)C(=CC=C3)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
