3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-3.9065 0.8174 -0.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9600 -2.8584 -0.3302 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1980 -2.0852 -1.0404 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5616 4.0647 -0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 3.3472 0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 -2.5282 0.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4876 -1.8386 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8356 -0.5093 0.5103 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3822 -0.5081 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4756 -1.5420 -0.5882 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0337 -1.4228 -0.0883 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5832 0.0185 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5556 1.0337 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2181 0.3909 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5168 -0.6983 1.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7929 -0.5768 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1190 1.7563 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1913 2.3792 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8548 2.7417 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1939 -0.2164 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5455 2.1651 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5789 1.1092 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5943 -1.6008 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1940 -1.2035 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9135 1.4476 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 -0.8724 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8859 0.4516 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5991 -3.2622 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4993 -1.3938 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9447 -1.9515 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1613 0.0784 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5546 -0.6047 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9438 -1.6747 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4346 0.2108 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2741 -1.5431 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7571 -0.4057 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9566 3.1430 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3506 -3.4818 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1045 -1.5108 -1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4181 -2.5521 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4179 -1.7234 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2681 -1.3860 2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2093 2.4757 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9187 0.7212 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 4.2218 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3459 -1.4254 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2778 -4.2662 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4906 -3.3503 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7903 -2.7877 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 38 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 19 1 0 0 0 0
4 45 1 0 0 0 0
5 21 2 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 26 1 0 0 0 0
7 46 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 25 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
27 44 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R)-1,2,6,10-tetrahydroxy-11-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one
4.2 InChl
InChI=1S/C20H21NO7/c1-20(2)19(26)17(25)13-11(28-20)7-10(23)12-15(13)21(3)14-8(16(12)24)5-6-9(22)18(14)27-4/h5-7,17,19,22-23,25-26H,1-4H3/t17-,19+/m0/s1
4.3 InChlKey
ZDUPGHPJVKHTEK-PKOBYXMFSA-N
4.4 Canonical SMILES
CC1([C@@H]([C@H](C2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC(=C4OC)O)C)O)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
