3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
-2.6959 -0.3691 -0.3753 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 2.0907 -1.3725 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7768 3.3600 0.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5202 0.1782 -0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8464 -2.2950 0.6347 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2679 -2.2792 -1.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8818 -3.8247 -0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3374 5.3212 -0.9945 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9795 3.7822 -1.1058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8194 4.3996 1.3935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5746 -0.0599 3.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2019 -2.5343 -2.3360 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8894 0.1023 1.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 -1.4763 4.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1083 -0.2718 2.8683 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4555 0.2116 -1.4427 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9061 -0.2803 -1.3727 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9416 -1.8090 -1.4230 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0072 -2.4246 -0.3815 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6159 -1.7917 -0.4570 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3489 1.7259 -1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7531 3.3797 -0.8119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4243 3.9373 -1.3312 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7528 3.1795 -0.7120 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6461 3.1086 0.8118 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7290 2.5882 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 -1.8559 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1268 -1.1696 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3256 -2.1040 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6518 -1.6630 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0857 -0.9750 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1937 -0.7284 1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 -1.9303 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4820 -0.5037 1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9786 -1.4587 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4126 -0.7708 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0617 -0.9156 2.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 -1.7050 -2.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7386 -0.3294 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1908 -1.2629 -2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6239 -0.5766 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9907 -0.0917 -2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4964 0.1334 -2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6477 -2.1514 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4289 -2.3238 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 -2.0785 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8957 2.2287 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7681 2.0401 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 4.0586 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3647 3.8641 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7543 2.1565 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4399 2.4706 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8530 1.5422 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8628 2.6520 2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9458 -0.0695 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8409 -1.8665 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5062 -3.9399 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0764 5.7768 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7002 3.2727 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7709 4.2961 2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0093 -2.6585 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5574 -2.2380 -3.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1025 0.2081 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 0.2564 3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8821 -1.4542 -3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6524 -0.2335 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2858 -1.3018 4.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 55 1 0 0 0 0
5 20 1 0 0 0 0
5 27 1 0 0 0 0
6 18 1 0 0 0 0
6 56 1 0 0 0 0
7 19 1 0 0 0 0
7 57 1 0 0 0 0
8 23 1 0 0 0 0
8 58 1 0 0 0 0
9 24 1 0 0 0 0
9 59 1 0 0 0 0
10 25 1 0 0 0 0
10 60 1 0 0 0 0
11 32 1 0 0 0 0
11 64 1 0 0 0 0
12 33 2 0 0 0 0
13 34 2 0 0 0 0
14 37 1 0 0 0 0
14 67 1 0 0 0 0
15 37 2 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 32 1 0 0 0 0
28 37 1 0 0 0 0
29 30 2 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
31 32 2 0 0 0 0
31 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
35 36 1 0 0 0 0
35 38 2 0 0 0 0
36 39 2 0 0 0 0
38 40 1 0 0 0 0
38 62 1 0 0 0 0
39 41 1 0 0 0 0
39 63 1 0 0 0 0
40 41 2 0 0 0 0
40 65 1 0 0 0 0
41 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-9,10-dioxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-2-carboxylic acid
4.2 InChl
InChI=1S/C26H26O15/c27-11-6-38-25(22(34)18(11)30)39-7-13-19(31)21(33)23(35)26(41-13)40-12-5-10-14(20(32)15(12)24(36)37)17(29)9-4-2-1-3-8(9)16(10)28/h1-5,11,13,18-19,21-23,25-27,30-35H,6-7H2,(H,36,37)/t11-,13+,18-,19-,21-,22-,23+,25+,26+/m0/s1
4.3 InChlKey
NXCMDLYYNZCRPP-YVEULIKWSA-N
4.4 Canonical SMILES
C1[C@@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)C(=O)O)O)O)O)O)O)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
