3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
3.1280 -1.9687 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9498 -0.4238 -0.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 2.9152 0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8774 2.6269 -0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5448 -1.8010 -0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2506 -1.0811 0.2985 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 -0.2461 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1945 1.1551 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0754 -0.6131 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3192 0.7726 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6910 -0.6761 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1763 1.7091 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 0.2045 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 2.0519 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1923 -1.4602 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4550 -2.4847 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6160 1.2902 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5753 1.5704 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 -0.9489 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5473 -1.8014 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7001 0.4244 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8390 -1.2152 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1142 3.1264 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0786 -2.5415 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6020 -3.0986 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -2.6100 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3810 -2.8983 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4132 2.2487 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8590 -2.2968 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0541 -2.2843 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6805 0.8783 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0551 3.1382 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5592 -2.0368 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9265 -0.6320 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1091 -0.6329 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 12 2 0 0 0 0
4 17 1 0 0 0 0
4 32 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 13 2 0 0 0 0
13 18 1 0 0 0 0
14 18 2 0 0 0 0
14 23 1 0 0 0 0
15 19 2 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 21 2 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 31 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
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-9-methoxy-11-methyl-[1,3]dioxolo[4,5-c]acridin-6-one
4.2 InChl
InChI=1S/C16H13NO5/c1-17-10-5-8(20-2)6-11(18)13(10)15(19)9-3-4-12-16(14(9)17)22-7-21-12/h3-6,18H,7H2,1-2H3
4.3 InChlKey
HIDPWENUZOGSOF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C(=CC(=C2)OC)O)C(=O)C3=C1C4=C(C=C3)OCO4
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
