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
2.3988 -0.6707 0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1543 2.3760 1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 2.0978 0.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6211 1.0668 0.1343 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6432 -2.6608 -0.7136 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6564 -0.5570 -2.2569 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2183 -3.0887 -1.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 4.8225 -0.4223 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4534 5.8469 -0.8416 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1236 5.2390 1.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5505 1.7680 1.2034 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1798 -1.3881 -1.9860 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4158 -4.6929 3.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8260 -2.5063 1.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8840 -0.0763 -3.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5029 0.0863 0.7406 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4863 0.3849 -0.3935 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9429 -0.9077 -1.0701 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7506 -1.7920 -1.4355 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0726 4.0964 -0.1791 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3571 3.0411 0.8897 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0211 5.0644 0.2726 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2338 4.3123 0.8211 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8029 3.2634 1.8491 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7916 -1.9479 -0.2553 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9433 1.3658 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 2.4206 2.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 -2.9088 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6490 -2.4425 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6019 -2.7347 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0174 -3.6643 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0150 -1.6435 -1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4029 -1.1567 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0665 -3.9560 2.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3557 -1.4488 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9899 -2.2487 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2424 -3.4932 2.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 -0.3976 -2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6678 -0.9817 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0218 -0.2256 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0710 0.0658 -2.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4197 0.2725 -1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9968 -0.4792 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0331 1.0413 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6537 -1.4505 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2231 -1.3852 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7952 3.6177 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8151 3.5145 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 5.7749 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7738 3.8487 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 3.7444 2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2877 -2.5186 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7367 1.9829 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 1.0918 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6416 1.6490 3.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 3.0322 2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0307 0.4942 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0443 -0.0909 -2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6902 -3.4681 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5415 5.2550 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7834 5.2413 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 5.6559 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2904 1.2282 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0239 -4.0572 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9752 -3.7270 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4186 -1.1997 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3446 0.6569 -3.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3633 -4.7991 3.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5304 1.2374 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6863 0.3969 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1377 -0.4342 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0038 -0.4333 -3.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
2 24 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 25 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 32 2 0 0 0 0
13 34 1 0 0 0 0
13 68 1 0 0 0 0
14 36 2 0 0 0 0
15 38 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 25 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 24 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 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 31 2 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 36 1 0 0 0 0
30 37 1 0 0 0 0
31 34 1 0 0 0 0
31 64 1 0 0 0 0
32 33 1 0 0 0 0
33 35 2 0 0 0 0
33 38 1 0 0 0 0
34 37 2 0 0 0 0
35 36 1 0 0 0 0
35 39 1 0 0 0 0
37 65 1 0 0 0 0
38 41 2 0 0 0 0
39 40 2 0 0 0 0
39 66 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
41 67 1 0 0 0 0
42 69 1 0 0 0 0
42 70 1 0 0 0 0
42 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,6-dihydroxy-3-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/c1-8-2-10-16(12(30)3-8)21(34)17-11(18(10)31)4-9(29)5-13(17)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
CAWCIUJVWYETGQ-ONMHTNRHSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
4.5 lsomeric SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
7. 相关靶点
8. 相关疾病
