3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
2.1089 -0.3250 -0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5334 -2.5499 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 2.3781 -1.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4821 -4.7146 -0.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3712 -1.6276 0.7668 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8216 3.8693 1.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8138 6.1227 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 -2.3376 0.5361 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3393 2.6495 -0.5792 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1764 -3.2242 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0928 -1.9720 -0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 0.3295 0.7018 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1882 2.7152 0.0710 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4584 1.5555 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7163 3.1357 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1536 0.6686 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2549 1.9773 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1182 -1.2723 -0.1202 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1666 -2.4231 -1.0676 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0913 -1.3590 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4882 -3.7467 -0.6761 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4990 -3.5485 0.4837 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8026 -0.3610 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0626 3.8899 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6145 2.2373 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 -0.0938 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 1.2059 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7272 -4.8238 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 5.0867 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1374 -1.1946 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9820 1.5062 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5598 -0.8964 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9675 0.4070 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5032 -1.9298 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3186 0.6773 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8487 -1.6562 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2556 -0.3555 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6420 -0.3433 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2380 1.8766 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 1.2847 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4808 3.7400 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5223 3.7492 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6646 -0.9504 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 -2.5677 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 -1.6200 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5363 -0.3757 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9354 -4.1164 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0237 -3.2399 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9226 3.2571 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 1.9964 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3966 -5.6296 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1504 -5.1639 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0055 -4.6373 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5652 -1.1222 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8188 -2.6740 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2389 4.8002 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 5.4757 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0662 -4.7981 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 -2.2817 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6612 1.6829 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7089 6.8598 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5872 -2.4530 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3037 -0.1451 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2243 -3.3130 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 50 1 0 0 0 0
4 21 1 0 0 0 0
4 58 1 0 0 0 0
5 23 1 0 0 0 0
5 59 1 0 0 0 0
6 24 2 0 0 0 0
7 29 1 0 0 0 0
7 61 1 0 0 0 0
8 30 2 0 0 0 0
9 31 2 0 0 0 0
10 34 1 0 0 0 0
10 64 1 0 0 0 0
11 19 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 23 2 0 0 0 0
17 25 2 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 28 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
24 29 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 2 0 0 0 0
35 37 2 0 0 0 0
35 60 1 0 0 0 0
36 37 1 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,6,9-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
4.2 InChl
InChI=1S/C26H27NO10/c1-10-22(31)14(27)6-18(36-10)37-16-8-26(35,17(30)9-28)7-11-5-13-21(24(33)19(11)16)25(34)20-12(23(13)32)3-2-4-15(20)29/h2-5,10,14,16,18,22,28-29,31,33,35H,6-9,27H2,1H3/t10?,14?,16-,18?,22?,26-/m0/s1
4.3 InChlKey
ROILTUODAPUWLG-YQWRUPRWSA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)(C(=O)CO)O)N)O
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
