3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-3.9754 0.2152 -0.6404 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1798 1.0320 1.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9419 -2.2812 1.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8610 -1.8815 -1.5245 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9067 1.3645 1.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 -0.5266 -3.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3137 3.6455 -0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 -2.0167 1.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6119 2.5547 -0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7015 -2.8650 0.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0749 -1.4282 -1.5019 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5467 0.3032 -0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2808 -0.9604 0.6444 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1588 -0.8257 -0.8804 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3744 0.0523 1.3478 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6922 -0.8138 -1.3314 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9522 0.0166 0.7739 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5662 -0.5337 -2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8755 1.1432 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3337 0.1775 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8012 1.3710 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0078 0.0642 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1259 0.3566 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 2.3342 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6583 -0.8369 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0729 2.4513 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2451 -0.9702 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2142 1.5040 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4677 0.4702 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5324 -1.9171 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3355 -0.6087 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8688 -1.7998 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0419 1.7181 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7383 -0.5090 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3295 -0.8026 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6271 0.1205 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3327 -0.1293 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 -1.7773 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5128 -0.9658 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9767 0.4507 -3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0732 -1.2986 -3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0518 -2.3187 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7816 -1.8542 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7966 1.3787 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 -0.8558 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0898 3.1719 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1353 -0.3423 -4.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1786 -2.8508 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0541 2.5277 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0579 1.6347 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4684 2.0123 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 3.6314 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2011 -3.5995 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0180 -1.3561 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 47 1 0 0 0 0
7 26 1 0 0 0 0
7 52 1 0 0 0 0
8 27 2 0 0 0 0
9 28 2 0 0 0 0
10 32 1 0 0 0 0
10 53 1 0 0 0 0
11 34 1 0 0 0 0
11 54 1 0 0 0 0
12 34 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 27 1 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 28 1 0 0 0 0
23 29 2 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 30 2 0 0 0 0
29 31 1 0 0 0 0
29 33 1 0 0 0 0
30 32 1 0 0 0 0
30 48 1 0 0 0 0
31 32 2 0 0 0 0
31 34 1 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
4.2 InChl
InChI=1S/C22H20O12/c1-6-13-9(4-11(25)14(6)21(31)32)16(26)8-2-7(3-10(24)15(8)18(13)28)33-22-20(30)19(29)17(27)12(5-23)34-22/h2-4,12,17,19-20,22-25,27,29-30H,5H2,1H3,(H,31,32)/t12-,17-,19-,20+,22-/m1/s1
4.3 InChlKey
FUGJERGQMXNXND-UTKDNAPJSA-N
4.4 Canonical SMILES
CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3)O[C@H]4[C@H]([C@@H]([C@@H]([C@H](O4)CO)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
