3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.6883 2.7975 -0.8069 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3874 -0.0945 2.6314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1579 -0.3677 3.4204 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 -2.5096 1.5519 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 -1.7127 1.7205 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 -0.4029 -2.1847 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8359 -2.4623 -0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1818 -3.3765 -1.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3537 2.0076 -0.9783 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8748 -3.3370 -1.3549 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6631 1.1363 0.6792 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8360 1.6797 0.6948 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4207 1.5382 -0.1904 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4239 -0.1137 1.5756 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9448 0.8796 -0.1465 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1138 2.2052 -0.0159 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0613 0.3560 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0469 -0.0577 2.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 -1.4359 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 1.0948 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7539 -0.3492 -1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 -0.5007 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1172 -1.5531 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9623 -0.1987 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9931 2.9895 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7726 1.3836 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5807 1.6885 -1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5448 3.2059 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7872 -1.1768 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1309 -2.8382 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5893 0.4016 -2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5959 -0.8770 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8594 1.9659 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5901 2.4189 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2486 0.8106 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7652 0.6382 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8173 2.8997 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 2.3606 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4395 3.8354 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8830 3.3948 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 3.4927 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3184 -0.9220 3.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 2.3820 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3805 1.3108 -2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2529 1.0093 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1658 2.5982 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3279 3.0584 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6533 3.5654 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8534 4.0448 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9178 -2.2444 2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 -1.7629 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2184 0.6341 -3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2347 -1.6349 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0268 -2.8562 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 -4.2179 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4610 -2.9790 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 41 1 0 0 0 0
2 14 1 0 0 0 0
2 42 1 0 0 0 0
3 18 2 0 0 0 0
4 19 1 0 0 0 0
4 50 1 0 0 0 0
5 22 1 0 0 0 0
5 51 1 0 0 0 0
6 21 2 0 0 0 0
7 29 1 0 0 0 0
7 56 1 0 0 0 0
8 30 2 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 30 1 0 0 0 0
10 54 1 0 0 0 0
10 55 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
20 26 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 30 1 0 0 0 0
24 29 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 31 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 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
29 32 2 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
4.2 InChl
InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15+,17-,22-/m0/s1
4.3 InChlKey
SGKRLCUYIXIAHR-NLJUDYQYSA-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)N)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)N)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
