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
2.3614 -1.2736 -0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2253 1.4473 0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 3.5911 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9458 -0.5657 0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 -3.2428 -0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8657 -3.3665 -0.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 -4.6655 0.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3740 2.5810 -0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5149 5.2890 0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6717 6.9117 -0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6665 -2.4737 -1.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 -1.3843 -2.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9307 -0.6079 2.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 -0.5495 0.1590 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7779 -1.2512 -0.3978 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8357 -2.7049 0.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5035 -3.4164 -0.1649 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3294 -2.5845 0.3511 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3950 0.8667 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0266 2.7795 -0.3133 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7474 3.3183 0.3293 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5322 4.7952 -0.0009 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8059 5.6027 0.2460 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0025 4.9315 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0491 -2.6490 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9749 -2.2480 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3143 -2.4437 1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 -1.6378 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4382 -1.4315 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5065 -1.8360 2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1469 -1.2163 -1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 -0.7879 1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4061 -0.5729 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6716 -0.3664 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3379 -0.1688 -1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8689 0.2447 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5296 0.4399 -1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7943 0.6465 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5784 -0.4855 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7780 -1.2226 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1229 -2.7655 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3782 -3.6432 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3772 -2.5229 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 0.8373 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 1.4574 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 2.7443 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7827 3.1694 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1936 4.9245 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9789 5.7021 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 4.9484 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 5.4760 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9506 -0.5795 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6943 -2.8832 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6161 -4.4856 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1496 2.8407 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3398 4.8511 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8849 7.3147 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3854 -2.7665 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6916 -1.6904 3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3721 -2.1558 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1568 -0.3176 -2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0990 0.4168 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2520 0.7535 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7229 1.1207 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 52 1 0 0 0 0
5 18 1 0 0 0 0
5 25 1 0 0 0 0
6 16 1 0 0 0 0
6 53 1 0 0 0 0
7 17 1 0 0 0 0
7 54 1 0 0 0 0
8 21 1 0 0 0 0
8 55 1 0 0 0 0
9 22 1 0 0 0 0
9 56 1 0 0 0 0
10 23 1 0 0 0 0
10 57 1 0 0 0 0
11 26 1 0 0 0 0
11 60 1 0 0 0 0
12 31 2 0 0 0 0
13 32 2 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 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 23 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 30 2 0 0 0 0
27 58 1 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
30 59 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 36 2 0 0 0 0
35 37 1 0 0 0 0
35 61 1 0 0 0 0
36 38 1 0 0 0 0
36 62 1 0 0 0 0
37 38 2 0 0 0 0
37 63 1 0 0 0 0
38 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C25H26O13/c26-12-7-35-24(22(33)18(12)29)36-8-14-20(31)21(32)23(34)25(38-14)37-13-6-5-11-15(19(13)30)17(28)10-4-2-1-3-9(10)16(11)27/h1-6,12,14,18,20-26,29-34H,7-8H2/t12-,14-,18+,20-,21+,22-,23-,24+,25-/m1/s1
4.3 InChlKey
GCGGSVAWTYHZBI-CVQRFVFPSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)O)O)O)O)O)O
4.5 lsomeric 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(C4=C(C=C3)C(=O)C5=CC=CC=C5C4=O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 茜草 |
root of Tali Madder |
Radix Rubiae |
| 五爪龙 |
Cairo Morningglory |
Ipomoea cairica [Syn. Ipomoea palmata ] |
| 西黄胶粉 |
Powder of Tragacanth |
Gummi Tragacanthae |
7. 相关靶点
8. 相关疾病
