3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
5.0602 0.9028 -0.7961 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 -1.2261 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4446 -3.1190 -0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8976 -1.8981 0.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7913 1.2691 -1.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4342 2.1876 -0.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9192 -2.9238 -1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0895 5.1207 1.5427 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7618 -1.0465 2.8004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7002 -4.6480 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 -3.0427 1.9098 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9041 0.5930 -0.5521 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1908 -1.1278 -1.9032 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5475 -1.7532 0.1692 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9542 -1.2627 -0.1742 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4821 -0.9267 -0.5509 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0569 0.2548 -0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7354 0.5719 -0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4160 0.7827 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9419 2.1248 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5271 -2.2505 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2131 -2.4589 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5633 1.9234 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4546 3.1995 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3025 2.7966 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5887 4.0726 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2101 3.8712 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6414 -3.4648 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1670 -1.6490 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 2.5866 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4017 -1.8449 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8761 -3.6607 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2564 -2.8506 1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3427 1.4184 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7990 1.1999 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3174 0.1283 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6593 2.0643 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6959 -0.0789 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0378 1.8573 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5561 0.7856 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7133 1.5217 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3806 -1.7420 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2035 -1.5498 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4947 -1.1547 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9114 0.5446 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6115 0.8436 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2301 0.3449 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5827 0.5773 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5612 -3.1576 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6925 -1.6399 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3056 2.5024 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2058 1.0870 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5275 3.3680 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 4.5545 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3507 -4.0997 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 -0.8569 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3343 3.4668 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3511 5.6197 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7571 0.5339 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 -0.4012 2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2725 -5.1042 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5560 -2.3890 2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6497 -0.5482 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2992 2.8979 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6451 2.5651 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4510 -1.6172 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5152 1.4806 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6190 2.5359 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7559 1.2188 0.0240 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 16 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 49 1 0 0 0 0
4 15 1 0 0 0 0
4 50 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 19 1 0 0 0 0
6 51 1 0 0 0 0
7 21 2 0 0 0 0
8 26 1 0 0 0 0
8 58 1 0 0 0 0
9 31 1 0 0 0 0
9 60 1 0 0 0 0
10 32 1 0 0 0 0
10 61 1 0 0 0 0
11 33 1 0 0 0 0
11 62 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 38 1 0 0 0 0
13 66 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 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 22 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 26 2 0 0 0 0
24 53 1 0 0 0 0
25 27 2 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
27 54 1 0 0 0 0
28 32 1 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 34 2 0 0 0 0
30 57 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
34 35 1 0 0 0 0
34 59 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 63 1 0 0 0 0
37 39 2 0 0 0 0
37 64 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
39 65 1 0 0 0 0
41 67 1 0 0 0 0
41 68 1 0 0 0 0
41 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C28H28O13/c1-38-21-5-4-13(8-18(21)31)2-3-14-6-16(30)11-17(7-14)39-28-26(25(36)24(35)22(12-29)40-28)41-27(37)15-9-19(32)23(34)20(33)10-15/h2-11,22,24-26,28-36H,12H2,1H3/b3-2+/t22-,24-,25+,26-,28-/m1/s1
4.3 InChlKey
DBHYLGJAFYCFGS-XJVIDBJFSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC(=C(C(=C4)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
