3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
0.4132 0.4037 -2.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4130 -1.1394 0.4966 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5373 0.9655 0.6979 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0375 -1.5896 -0.5471 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0794 -1.6874 -3.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6406 1.8922 -2.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6978 -0.2731 2.6102 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1609 3.2297 0.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8566 -2.6569 1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0221 -0.8355 0.4676 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8179 0.6795 0.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3831 -1.5985 -0.6949 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0637 1.2133 -1.0840 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7629 -0.9785 -2.0413 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5406 1.4121 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 -0.5650 1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8962 2.2769 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5222 -2.1531 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3888 -1.1607 -4.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5243 -0.3249 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3382 2.4168 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0049 -2.0816 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2125 0.7402 1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0960 -1.1743 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0337 3.4967 0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 1.4629 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6424 -1.9976 1.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6992 -2.1009 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5302 0.9657 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4138 -0.9487 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3883 3.6283 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2924 1.5948 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0354 -1.9302 1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0922 -2.0333 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1308 0.1213 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0176 2.6775 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7601 -1.9480 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6224 -1.1245 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4551 1.2322 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7123 -2.6463 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6021 2.1942 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8394 -1.0963 -2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0015 2.1425 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 0.4882 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 1.2340 -3.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0134 -0.1499 -4.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4696 -1.1614 -4.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0803 -1.8002 -5.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7540 1.4068 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5640 -2.0214 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5556 4.2418 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3869 0.6367 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0887 -1.9784 2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2038 -2.1788 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0882 1.7995 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8827 -1.6076 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9531 4.4715 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7800 0.8681 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5556 -1.8623 2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6569 -2.0487 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1568 0.2967 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0711 2.7824 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8446 -1.8948 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 15 1 0 0 0 0
6 45 1 0 0 0 0
7 16 2 0 0 0 0
8 17 2 0 0 0 0
9 18 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
23 49 1 0 0 0 0
24 30 2 0 0 0 0
24 50 1 0 0 0 0
25 31 1 0 0 0 0
25 51 1 0 0 0 0
26 32 2 0 0 0 0
26 52 1 0 0 0 0
27 33 1 0 0 0 0
27 53 1 0 0 0 0
28 34 2 0 0 0 0
28 54 1 0 0 0 0
29 35 2 0 0 0 0
29 55 1 0 0 0 0
30 35 1 0 0 0 0
30 56 1 0 0 0 0
31 36 2 0 0 0 0
31 57 1 0 0 0 0
32 36 1 0 0 0 0
32 58 1 0 0 0 0
33 37 2 0 0 0 0
33 59 1 0 0 0 0
34 37 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
4.2 InChl
InChI=1S/C28H26O9/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)23(36-26(31)19-13-7-3-8-14-19)22(21(17-29)34-28)35-25(30)18-11-5-2-6-12-18/h2-16,21-24,28-29H,17H2,1H3/t21-,22-,23+,24-,28+/m1/s1
4.3 InChlKey
BHQKQQXWEXIQMI-NRUNVSGISA-N
4.4 Canonical SMILES
COC1C(C(C(C(O1)CO)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
4.5 lsomeric SMILES
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
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
