3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-3.3368 -1.3325 0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0160 2.8763 -0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4862 2.7757 -0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0770 -2.6264 0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4903 -1.2709 -0.2185 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6239 -0.6813 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2454 -0.6059 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 0.8003 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2038 -0.5696 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2122 0.8217 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9988 1.5096 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9914 -1.2716 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7232 -0.6035 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6014 0.8289 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7515 0.8044 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 1.5557 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4733 1.5397 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2933 -1.1720 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4166 -1.1788 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5007 -2.7188 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9521 -1.2666 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9492 1.5167 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1494 -0.5604 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1486 0.8293 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0529 -2.3556 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5520 1.3553 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5244 2.6203 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3136 -0.7872 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 -2.2674 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7166 -0.8643 2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9295 -0.8757 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4591 -2.2743 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4426 -0.7946 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 -3.0012 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5805 -3.0967 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6580 -3.2643 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9633 2.6031 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0963 -1.0826 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0791 1.3757 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6922 3.1956 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0060 -2.8812 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 40 1 0 0 0 0
3 16 2 0 0 0 0
4 21 1 0 0 0 0
4 41 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 21 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,10-dihydroxy-2,2,11-trimethylpyrano[3,2-b]acridin-6-one
4.2 InChl
InChI=1S/C19H17NO4/c1-19(2)8-7-10-14(24-19)9-12-15(17(10)22)18(23)11-5-4-6-13(21)16(11)20(12)3/h4-9,21-22H,1-3H3
4.3 InChlKey
NNIKUZXYORWVJA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(N3C)C(=CC=C4)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
