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
-1.3611 -2.3196 0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 2.1769 0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0844 -2.6811 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5958 2.1722 -0.3566 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7982 1.2996 -0.1886 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4836 0.8714 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 -0.5066 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9080 0.4245 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6941 -0.9648 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1256 -0.0883 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0814 -0.9854 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3104 -1.4785 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5921 1.7506 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8802 1.2777 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5098 -0.5849 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0266 2.7180 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2453 0.8587 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7585 -1.8777 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3110 -0.0482 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0676 -1.4146 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3107 -0.7995 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4526 -0.1898 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2017 -0.4531 -1.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0899 0.8423 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4612 2.8286 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4613 -1.5541 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9968 0.0446 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 2.8479 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4254 3.2409 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1271 3.2496 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 -2.9483 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3404 0.2973 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8955 -2.1170 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9041 -1.5488 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5487 -2.8466 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7513 1.7591 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5639 2.2581 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6893 -1.1949 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2052 -0.8334 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2930 0.4675 -2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7719 0.8184 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9081 1.8456 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1753 0.6874 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 35 1 0 0 0 0
2 14 1 0 0 0 0
2 36 1 0 0 0 0
3 12 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 8 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 13 2 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
15 21 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
21 34 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
4. 国际命名与标识
4.1 IUPAC Name
1,3,5-trihydroxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one
4.2 InChl
InChI=1S/C19H19NO4/c1-10(2)7-8-11-15(22)9-13-16(18(11)23)19(24)12-5-4-6-14(21)17(12)20(13)3/h4-7,9,21-23H,8H2,1-3H3
4.3 InChlKey
YDKCXKMKJZNVHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(N2C)C(=CC=C3)O)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
7. 相关靶点
8. 相关疾病
