3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
-5.3625 -0.6090 -0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3205 1.4379 2.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8360 -0.0905 0.4467 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3467 -0.5380 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7640 0.0879 2.9601 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5092 -0.9132 -2.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4312 -0.3973 -2.8843 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0863 -2.6993 -0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7029 3.1554 1.3133 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1659 0.8997 0.8527 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8744 -0.3444 -0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8055 -1.2923 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7534 0.7500 -0.3346 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8315 0.2745 1.7305 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4519 0.2366 0.3336 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3051 0.3288 1.6616 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7697 -0.8153 -0.5318 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7559 -0.7333 0.7088 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1812 -0.6804 -1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6333 -1.6070 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1877 -1.2763 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2724 -2.2362 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7450 -0.0049 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5281 -0.6531 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0856 -1.9246 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6129 0.3067 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4459 0.8666 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7087 2.0851 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9247 -0.5793 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2325 -1.1605 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 3.1892 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8368 2.1484 -1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3140 -0.4082 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4137 -2.4963 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1361 4.3565 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1144 3.3158 -1.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 4.4198 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5769 -0.9918 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6768 -3.0799 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7584 -2.3278 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1639 -0.5823 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3910 1.2276 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9689 1.3274 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9829 -1.8426 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9522 -1.7341 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0225 2.2195 1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9055 -0.9715 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0496 -0.7963 3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7998 -0.8276 -3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5976 -3.2314 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4197 0.7639 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7730 -2.6907 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8954 1.2676 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 1.3074 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5924 -3.1067 -0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2421 5.2247 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 3.3663 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7021 5.3289 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4291 -0.4184 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8188 -4.1195 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7418 -2.7822 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6695 4.0117 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0253 1.2504 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 46 1 0 0 0 0
3 15 1 0 0 0 0
3 47 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 16 1 0 0 0 0
5 48 1 0 0 0 0
6 19 1 0 0 0 0
6 49 1 0 0 0 0
7 19 2 0 0 0 0
8 20 2 0 0 0 0
9 31 1 0 0 0 0
9 62 1 0 0 0 0
10 33 1 0 0 0 0
10 63 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 27 1 0 0 0 0
12 29 2 0 0 0 0
13 27 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 50 1 0 0 0 0
23 26 2 0 0 0 0
23 51 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 30 1 0 0 0 0
30 33 1 0 0 0 0
30 34 2 0 0 0 0
31 35 2 0 0 0 0
32 36 1 0 0 0 0
32 54 1 0 0 0 0
33 38 2 0 0 0 0
34 39 1 0 0 0 0
34 55 1 0 0 0 0
35 37 1 0 0 0 0
35 56 1 0 0 0 0
36 37 2 0 0 0 0
36 57 1 0 0 0 0
37 58 1 0 0 0 0
38 40 1 0 0 0 0
38 59 1 0 0 0 0
39 40 2 0 0 0 0
39 60 1 0 0 0 0
40 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C27H23N3O10/c31-17-7-3-1-5-15(17)23-28-24(16-6-2-4-8-18(16)32)30(29-23)14-11-9-13(10-12-14)26(38)40-27-21(35)19(33)20(34)22(39-27)25(36)37/h1-12,19-22,27,31-35H,(H,36,37)/t19-,20-,21+,22-,27-/m0/s1
4.3 InChlKey
YSCGZJLIVXVFPM-AWZWVWSRSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=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
