3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
2.6158 -0.1030 -0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 -2.2009 -0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7862 2.1828 -0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0074 -2.8645 -0.4198 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3041 -4.4359 0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6997 -0.5371 -0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4585 1.7993 -1.4428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8609 -1.4824 0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7070 -3.6313 -0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8046 -6.1222 1.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5130 3.3014 2.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 4.5962 1.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5843 0.9600 -2.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 2.8694 2.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0726 -1.4251 -0.4486 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5427 -1.5695 -0.0479 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3997 -0.5076 -0.7372 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7953 0.8864 -0.5685 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3055 0.8917 -0.9112 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1807 -2.3982 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0555 -3.0813 0.5798 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4690 -2.7942 0.0705 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4813 -3.7929 0.6309 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9819 -5.2281 0.4690 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5531 -5.3591 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4796 2.2476 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1265 2.7453 1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4922 1.8075 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 1.8659 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2099 2.3656 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2157 2.8058 1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1928 3.2144 1.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8944 1.3979 -1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6284 2.4342 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3131 1.4666 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6671 1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3072 1.0269 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0153 2.0268 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6495 1.0882 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0028 1.5872 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9364 -1.6121 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6568 -1.4798 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5373 -0.7424 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9594 1.2499 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1484 0.7258 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2509 -2.2035 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4973 -3.4273 0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 -2.8769 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 -2.8089 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7035 -3.5831 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 -5.5217 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1798 -6.3709 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4944 -5.2129 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9031 -2.9559 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0499 -1.4376 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3253 1.4929 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 -1.2725 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0678 -2.7572 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7179 -6.0029 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7766 1.4296 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9346 3.0496 3.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1292 2.6686 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0576 0.6334 -3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3186 2.4112 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1322 3.9838 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1405 4.8645 2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4202 0.7463 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0485 1.6339 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 16 1 0 0 0 0
4 54 1 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
6 17 1 0 0 0 0
6 55 1 0 0 0 0
7 18 1 0 0 0 0
7 56 1 0 0 0 0
8 22 1 0 0 0 0
8 57 1 0 0 0 0
9 23 1 0 0 0 0
9 58 1 0 0 0 0
10 24 1 0 0 0 0
10 59 1 0 0 0 0
11 31 1 0 0 0 0
11 65 1 0 0 0 0
12 32 1 0 0 0 0
12 66 1 0 0 0 0
13 33 2 0 0 0 0
14 34 2 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
16 17 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 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 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 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 29 2 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 33 1 0 0 0 0
30 31 2 0 0 0 0
30 34 1 0 0 0 0
32 61 1 0 0 0 0
32 62 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 37 2 0 0 0 0
36 38 2 0 0 0 0
37 39 1 0 0 0 0
37 63 1 0 0 0 0
38 40 1 0 0 0 0
38 64 1 0 0 0 0
39 40 2 0 0 0 0
39 67 1 0 0 0 0
40 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-2-(hydroxymethyl)-3-[(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/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20+,21-,22+,23-,24-,25+,26-/m1/s1
4.3 InChlKey
NVKNRXOMCYTFJF-WFLOGZPDSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)CO)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(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)CO)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 |
| 广金钱草 |
Wallich Madder |
Rubia wallichiana |
| 茜草 |
root of Tali Madder |
Radix Rubiae |
7. 相关靶点
8. 相关疾病
