3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
-2.3069 -0.3716 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2282 2.3386 -0.5842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9277 3.0418 -2.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5320 1.3629 0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4536 -2.1691 1.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3584 0.1737 2.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9292 -2.3997 2.5679 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6944 5.5871 -1.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1537 4.6846 0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2863 2.5116 -0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5005 -4.8425 -2.5766 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4384 -0.7001 2.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8178 -2.4102 -1.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2222 0.8220 3.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4562 0.2900 -0.5335 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3507 0.7802 0.6075 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7364 -0.3765 1.5297 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5082 -1.1865 1.9448 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9508 4.3796 -0.4069 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7339 3.4466 -1.3287 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3696 3.7393 0.0246 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6434 -1.5440 0.7361 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1630 3.2507 -1.1879 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9627 1.4443 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2782 2.3634 -2.0744 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9798 1.9705 -3.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5404 -2.5610 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 -2.0757 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6556 -2.5230 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9644 -3.4901 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 -1.0924 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6007 -0.5890 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0832 -3.9365 -1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 -3.4556 -1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0434 -2.0192 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4838 -1.0362 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 0.3427 2.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7968 -0.5514 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2212 0.3769 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3400 0.8231 2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6201 0.8933 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -5.2928 -2.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0045 -0.4043 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8496 1.5534 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4873 -1.0170 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9223 -0.6342 2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5324 4.6436 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 3.9928 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1797 2.9010 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1954 -2.2407 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5439 4.1128 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8054 1.9652 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3180 1.0373 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0290 1.4348 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8739 1.3688 -3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3030 1.3893 -4.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2655 2.8585 -3.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9850 0.6848 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5744 -0.5675 3.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4566 -2.9025 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5532 5.9913 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2933 5.4567 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8682 2.3357 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9773 -3.8667 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8985 -3.8154 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 -0.8925 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6695 1.5459 2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6833 1.8996 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9884 0.9601 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2801 0.2300 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 -5.8395 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5617 -4.4718 -2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0129 -6.0009 -3.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3315 0.4482 3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 58 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 17 1 0 0 0 0
6 59 1 0 0 0 0
7 18 1 0 0 0 0
7 60 1 0 0 0 0
8 19 1 0 0 0 0
8 61 1 0 0 0 0
9 21 1 0 0 0 0
9 62 1 0 0 0 0
10 23 1 0 0 0 0
10 63 1 0 0 0 0
11 33 1 0 0 0 0
11 42 1 0 0 0 0
12 31 2 0 0 0 0
13 35 2 0 0 0 0
14 37 1 0 0 0 0
14 74 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 33 1 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
32 36 2 0 0 0 0
32 37 1 0 0 0 0
33 34 2 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
36 38 1 0 0 0 0
37 40 2 0 0 0 0
38 39 2 0 0 0 0
38 66 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
40 67 1 0 0 0 0
41 68 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
42 71 1 0 0 0 0
42 72 1 0 0 0 0
42 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C28H32O14/c1-9-4-12-17(14(29)5-9)22(33)18-13(20(12)31)6-11(38-3)7-15(18)41-28-26(37)24(35)21(32)16(42-28)8-39-27-25(36)23(34)19(30)10(2)40-27/h4-7,10,16,19,21,23-30,32,34-37H,8H2,1-3H3/t10-,16+,19-,21+,23+,24-,25+,26+,27+,28+/m0/s1
4.3 InChlKey
WQSUUTNUYGPXEC-XIKXQYPFSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=CC4=C3C(=O)C5=C(C4=O)C=C(C=C5O)C)OC)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC4=C3C(=O)C5=C(C4=O)C=C(C=C5O)C)OC)O)O)O)O)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
