3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-0.2950 2.5200 -1.7855 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4665 0.8431 2.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0287 0.6628 3.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2682 -1.8466 1.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0223 -1.1761 2.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9733 -0.8230 -2.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8045 -2.4959 0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 -3.5589 -0.6067 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0055 1.1886 -0.2740 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5190 1.4104 0.0112 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0004 1.8238 0.1149 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1855 1.4836 -0.8080 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4452 0.4669 1.2451 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6978 1.0156 -0.9042 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3537 2.0645 -0.6091 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0829 0.7387 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1205 0.6437 2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6286 -1.0020 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1770 0.7980 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5994 -0.4452 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0386 -0.1994 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1034 -1.4384 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 -0.2701 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 3.0938 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 0.7211 -1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0743 0.8352 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1700 2.5648 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8718 -1.4014 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1674 -2.8764 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9070 -0.4051 -1.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7898 -1.4653 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5166 -3.4708 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6723 2.4356 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7467 2.7671 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 0.5466 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6408 1.6093 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1586 2.4863 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4411 2.7441 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1419 3.3010 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6595 4.0439 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4537 3.3584 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5032 0.1860 2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2091 1.5467 -2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0522 1.0931 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1315 -0.2430 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9863 1.3584 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 2.7277 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9697 3.2978 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5552 2.8040 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1692 -1.3341 2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3171 -0.9917 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6207 -0.4549 -2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4188 -2.3409 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5861 -3.6862 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3216 -2.7870 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6392 -4.3922 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4424 -3.1667 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 41 1 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 17 2 0 0 0 0
4 18 1 0 0 0 0
4 50 1 0 0 0 0
5 21 1 0 0 0 0
5 51 1 0 0 0 0
6 20 2 0 0 0 0
7 28 1 0 0 0 0
7 57 1 0 0 0 0
8 29 2 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 20 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
19 25 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 29 1 0 0 0 0
23 28 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 30 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 31 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aR,11R,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
4.2 InChl
InChI=1S/C23H25NO8/c1-8-10-6-5-7-11(26)14(10)18(27)15-12(8)19(28)16-17(24(3)4)20(29)13(9(2)25)21(30)23(16,32)22(15)31/h5-8,12,16-17,19,26-28,30,32H,1-4H3/t8-,12+,16+,17-,19-,23+/m0/s1
4.3 InChlKey
APPMTRBUFCUCRC-ACDFWTBPSA-N
4.4 Canonical SMILES
CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)C)N(C)C)O
4.5 lsomeric SMILES
C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)C)N(C)C)O
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
