3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
-1.3738 -1.4987 0.4741 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5302 -1.2579 -0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5685 0.8654 -0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3460 -3.7445 -1.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4172 -3.4948 -2.3440 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8728 -0.2314 0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2313 2.6393 0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8171 4.1010 0.8556 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4040 -3.4081 1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3916 -1.4331 0.8309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 2.1887 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0701 3.8147 -1.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6584 -1.3025 1.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9537 -0.9012 0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6194 -2.1645 0.1990 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2474 -3.2722 -0.7801 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2308 -2.5680 -1.6532 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4732 -1.7149 -0.6354 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5502 0.0014 0.2471 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9479 0.5989 0.0858 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0139 2.0193 0.6474 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8508 2.8704 0.1374 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5197 2.1387 0.3248 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2212 -2.6899 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 -2.3399 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 2.9176 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9835 2.7538 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 1.8555 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3564 2.1948 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5590 1.3821 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5455 0.4117 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7108 1.5831 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6837 -0.3577 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8491 0.8138 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8356 -0.1566 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2415 -2.6142 1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7832 -4.1263 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7348 -1.9388 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2395 -0.7314 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3400 -0.1059 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2499 0.5883 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0378 2.0066 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0080 3.1133 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3025 1.9823 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4711 -1.9083 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5184 -3.3657 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 -2.5432 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5831 -3.2663 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2718 3.9078 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5042 3.0309 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -4.3568 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2320 -2.9851 -2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6193 -0.2393 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2480 2.6500 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 3.8971 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7557 -3.7531 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1648 -1.8768 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8799 0.9455 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 3.1176 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6771 0.2438 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7390 2.3341 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7396 0.9807 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6495 -0.6241 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2886 -2.5870 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1151 -3.2069 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0058 -3.0881 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 16 1 0 0 0 0
4 51 1 0 0 0 0
5 17 1 0 0 0 0
5 52 1 0 0 0 0
6 20 1 0 0 0 0
6 53 1 0 0 0 0
7 21 1 0 0 0 0
7 54 1 0 0 0 0
8 22 1 0 0 0 0
8 55 1 0 0 0 0
9 24 1 0 0 0 0
9 56 1 0 0 0 0
10 25 1 0 0 0 0
10 57 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 27 2 0 0 0 0
13 33 1 0 0 0 0
13 36 1 0 0 0 0
14 35 1 0 0 0 0
14 63 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 25 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 26 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 60 1 0 0 0 0
32 34 2 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 62 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R,5S,6R)-6-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)25)3-5-15(26)33-8-14-16(27)18(29)19(30)21(34-14)36-22(9-24)20(31)17(28)13(7-23)35-22/h2-6,13-14,16-21,23-25,27-31H,7-9H2,1H3/b5-3+/t13-,14-,16-,17+,18+,19-,20-,21+,22-/m0/s1
4.3 InChlKey
XMBZZLUIFFOAHR-AZOPHPLGSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@@H](O3)CO)O)O)CO)O)O)O)O
4.5 lsomeric SMILES
-
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
