3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
2.4353 1.4507 2.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0320 2.3680 1.6210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0292 1.9823 -0.8174 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 2.2400 -0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4081 -2.0821 -0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5126 2.0217 -0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9862 0.2777 -2.1432 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8280 0.2497 -2.9639 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6795 -0.8094 1.7201 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7798 -1.1203 1.0824 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6814 0.6492 1.2295 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6484 -1.6739 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8531 0.3466 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0808 -1.4084 1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2592 1.2199 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7011 -1.9782 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 0.8213 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8955 0.9035 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0116 -1.3123 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6116 -1.2635 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2050 -0.0710 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0924 0.0912 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1328 -2.1039 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3279 0.6696 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7769 0.1682 -1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3449 -1.5113 -0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4432 -0.1256 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 -0.8259 2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 -1.2221 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 -2.6922 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9259 -1.7681 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 -2.4737 1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7888 -0.9146 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8804 -2.9369 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 -2.2050 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4894 2.3559 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0645 -3.1882 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5657 2.5889 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0446 2.6412 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2103 -2.1293 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3984 0.3230 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8341 0.1439 -2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 0.4141 -3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4333 2.2166 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 36 1 0 0 0 0
2 15 2 0 0 0 0
3 17 1 0 0 0 0
3 38 1 0 0 0 0
4 18 1 0 0 0 0
4 39 1 0 0 0 0
5 20 2 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 25 2 0 0 0 0
8 25 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
23 26 2 0 0 0 0
23 37 1 0 0 0 0
24 27 2 0 0 0 0
26 27 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
4.2 InChl
InChI=1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21,23,25,27H,4-6H2,(H2,20,26)/t8-,9-,19-/m0/s1
4.3 InChlKey
NBRQRXRBIHVLGI-OWXODZSWSA-N
4.4 Canonical SMILES
C1C2CC3=C(C(=CC=C3)O)C(=C2C(=O)C4(C1CC(=O)C(=C4O)C(=O)N)O)O
4.5 lsomeric SMILES
C1[C@@H]2CC3=C(C(=CC=C3)O)C(=C2C(=O)[C@]4([C@@H]1CC(=O)C(=C4O)C(=O)N)O)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
