3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
2.3926 -0.6772 0.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1590 2.3749 1.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 2.0915 0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6212 1.0489 0.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6298 -2.6619 -0.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6510 -0.5686 -2.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2037 -3.0962 -1.8160 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2911 4.8183 -0.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4355 5.8537 -0.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1083 5.2457 1.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5479 1.7769 1.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1870 -1.3771 -1.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8386 -2.4901 1.7484 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8872 -0.0596 -3.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3010 0.2545 -1.6909 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4994 0.0744 0.7391 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4841 0.3725 -0.3939 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9361 -0.9199 -1.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7406 -1.7988 -1.4421 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0839 4.0959 -0.1700 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3645 3.0366 0.8960 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0063 5.0666 0.2842 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2218 4.3174 0.8304 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7808 -1.9545 -0.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7950 3.2642 1.8556 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9444 1.3542 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9776 2.4244 2.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6490 -2.9088 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6614 -2.4370 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 -3.6686 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6157 -2.7279 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0475 -3.9590 2.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0237 -1.6330 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2596 -3.4907 2.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4103 -1.1423 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0021 -2.2364 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3645 -1.4332 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 -4.7725 3.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7668 -0.3802 -2.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6752 -0.9619 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0742 0.0873 -2.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0262 -0.2028 -1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9911 -0.4951 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0334 1.0326 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6448 -1.4670 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2147 -1.3877 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8049 3.6208 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8240 3.5060 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3828 5.7737 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7633 3.8580 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2748 -2.5290 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3513 3.7411 2.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 1.9672 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 1.0806 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6399 1.6498 3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7411 3.0376 2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0287 0.4730 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0407 -0.0986 -2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6738 -3.4794 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5569 5.2476 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7677 5.2512 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6387 5.6588 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2893 1.2383 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 -4.0654 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9937 -3.7259 2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2760 -5.8364 3.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4750 -4.6119 3.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1751 -4.4983 4.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4268 -1.1814 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3527 0.6792 -3.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0090 -0.4222 -3.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8261 -0.0382 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 57 1 0 0 0 0
5 24 1 0 0 0 0
5 28 1 0 0 0 0
6 18 1 0 0 0 0
6 58 1 0 0 0 0
7 19 1 0 0 0 0
7 59 1 0 0 0 0
8 20 1 0 0 0 0
8 60 1 0 0 0 0
9 22 1 0 0 0 0
9 61 1 0 0 0 0
10 23 1 0 0 0 0
10 62 1 0 0 0 0
11 27 1 0 0 0 0
11 63 1 0 0 0 0
12 33 2 0 0 0 0
13 36 2 0 0 0 0
14 39 1 0 0 0 0
14 71 1 0 0 0 0
15 42 1 0 0 0 0
15 72 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 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 25 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 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 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 33 1 0 0 0 0
30 32 1 0 0 0 0
30 64 1 0 0 0 0
31 34 1 0 0 0 0
31 36 1 0 0 0 0
32 34 2 0 0 0 0
32 38 1 0 0 0 0
33 35 1 0 0 0 0
34 65 1 0 0 0 0
35 37 2 0 0 0 0
35 39 1 0 0 0 0
36 37 1 0 0 0 0
37 40 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 41 2 0 0 0 0
40 42 2 0 0 0 0
40 69 1 0 0 0 0
41 42 1 0 0 0 0
41 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dihydroxy-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C27H30O15/c1-8-2-10-17(21(34)16-11(18(10)31)4-9(29)5-12(16)30)13(3-8)40-27-25(38)23(36)20(33)15(42-27)7-39-26-24(37)22(35)19(32)14(6-28)41-26/h2-5,14-15,19-20,22-30,32-33,35-38H,6-7H2,1H3/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1
4.3 InChlKey
JAMDNFDMFJNZFG-ONMHTNRHSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=C(C=C5O)O
4.5 lsomeric SMILES
CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=C(C=C5O)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
