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
0.7737 -3.2126 -0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6526 -0.9741 -0.2788 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9960 -1.3784 -1.3308 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 -3.5157 1.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0669 -5.7702 0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4970 0.2984 1.9087 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4852 1.3057 -2.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6268 0.7365 0.7999 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 0.3851 -0.3789 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2775 -1.0209 -0.6536 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4359 -1.5558 0.1939 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5462 -3.0791 0.0976 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0073 -1.8168 -0.3997 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1850 -3.7357 0.3414 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2279 -5.2469 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2914 0.8787 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 1.3794 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3894 2.3285 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0955 2.6312 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6733 -1.0487 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1443 -0.8545 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 3.3065 1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1058 3.9278 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7329 -0.0344 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7253 4.6280 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4261 4.9357 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9466 -1.6324 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5126 0.4578 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 1.2559 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8091 -0.3822 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1170 -1.0979 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6829 0.9923 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4851 0.2145 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6269 2.1986 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7942 0.5604 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7031 1.8508 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9431 2.0845 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 -1.1149 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2865 -1.2763 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 -3.3547 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3528 -1.6736 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 -3.5418 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9306 -5.7227 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5079 -5.4947 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1256 -3.3265 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2940 -0.8653 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1494 -2.0334 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9397 3.0703 2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1233 4.1644 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0171 -6.7315 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9717 5.4315 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 5.9720 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6761 -2.6590 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8941 1.0671 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8059 1.5395 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8907 -1.3831 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7388 -1.7091 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9090 2.0178 -0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5554 3.2036 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6318 0.2900 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4700 2.5848 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1194 2.1942 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1846 2.7829 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8817 2.3355 0.9602 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 11 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 45 1 0 0 0 0
5 15 1 0 0 0 0
5 50 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 33 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
11 12 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 41 1 0 0 0 0
14 15 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 18 1 0 0 0 0
17 19 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 26 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 31 1 0 0 0 0
27 53 1 0 0 0 0
28 32 2 0 0 0 0
28 54 1 0 0 0 0
29 34 1 0 0 0 0
29 55 1 0 0 0 0
30 35 2 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
34 36 2 0 0 0 0
34 59 1 0 0 0 0
35 36 1 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
4.2 InChl
InChI=1S/C28H27NO8/c1-34-18-11-13-19(14-12-18)36-28-23(29-26(32)20-9-5-6-10-21(20)27(29)33)25(24(31)22(15-30)37-28)35-16-17-7-3-2-4-8-17/h2-14,22-25,28,30-31H,15-16H2,1H3/t22-,23-,24-,25-,28-/m1/s1
4.3 InChlKey
ZWFNEOGZZUQQDV-JWJHGQTKSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)OCC3=CC=CC=C3)N4C(=O)C5=CC=CC=C5C4=O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OCC3=CC=CC=C3)N4C(=O)C5=CC=CC=C5C4=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
