3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
2.4255 0.4863 -0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6529 1.2889 -0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1590 -1.9163 1.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2395 3.9867 0.4434 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2436 1.3279 -1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3411 -3.5272 0.9394 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2790 -4.4980 -1.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5748 -4.0186 0.4724 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6689 1.9353 -1.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7274 -2.7624 1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0948 2.7147 -0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4947 4.7166 0.7601 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 -0.4505 -1.1693 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7012 -2.5927 -0.0887 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7974 -1.6661 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4865 -0.8063 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2689 -3.1007 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 -2.0348 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3182 1.3878 -0.8944 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9124 3.3186 0.6735 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7868 2.8169 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3524 3.1387 1.1747 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7907 1.6798 0.9793 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5468 0.1336 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 -2.3110 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 -0.1466 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1192 -1.3700 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6297 -3.7613 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2478 1.4549 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9108 0.8599 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4839 -1.6839 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 0.5506 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5510 -0.6772 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2935 1.4972 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8472 -0.9586 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5838 1.2129 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8600 -0.0124 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7159 3.7871 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7659 -0.0067 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8340 -1.3317 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 -2.2171 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 -3.9009 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1879 -3.5207 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4032 1.1667 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2436 2.7270 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 3.4703 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7415 2.8676 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4280 3.4190 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 1.0203 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 -1.5181 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4328 1.7547 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5056 0.3952 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9305 2.0047 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5206 4.8024 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5387 5.0279 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3310 3.6318 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9516 1.9740 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2924 -3.7016 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8748 -5.2666 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0880 -1.9064 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3816 1.9416 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8654 -0.2313 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5838 4.1270 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9139 3.4924 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3612 4.6150 -0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 50 1 0 0 0 0
4 22 1 0 0 0 0
4 56 1 0 0 0 0
5 24 1 0 0 0 0
5 57 1 0 0 0 0
6 25 1 0 0 0 0
6 58 1 0 0 0 0
7 28 1 0 0 0 0
7 59 1 0 0 0 0
8 28 2 0 0 0 0
9 30 2 0 0 0 0
10 31 2 0 0 0 0
11 34 1 0 0 0 0
11 38 1 0 0 0 0
12 20 1 0 0 0 0
12 54 1 0 0 0 0
12 55 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 25 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 29 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 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 61 1 0 0 0 0
37 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid
4.2 InChl
InChI=1S/C26H27NO11/c1-9-20(28)12(27)6-15(37-9)38-14-8-26(35,25(33)34)7-11-17(14)24(32)19-18(22(11)30)21(29)10-4-3-5-13(36-2)16(10)23(19)31/h3-5,9,12,14-15,20,28,30,32,35H,6-8,27H2,1-2H3,(H,33,34)/t9-,12-,14-,15-,20+,26-/m0/s1
4.3 InChlKey
UOZJSBYGENSCDJ-FHRHSTJFSA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)O)O)N)O
4.5 lsomeric SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)O)O)N)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
