3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-3.0059 0.6324 0.3773 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0703 1.0696 -0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3382 3.3591 -0.3562 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1583 -1.6842 0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7403 -1.3798 -0.9732 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2236 2.7249 0.4006 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6435 -2.1673 2.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0852 -1.3500 -0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1049 -2.4277 -0.4346 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7031 3.6984 0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7229 0.9833 -0.4850 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9209 2.1045 0.1758 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4224 1.9216 -0.0760 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1492 -0.3892 -0.1326 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6349 -0.4283 -0.3381 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5932 2.9617 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8116 -1.9050 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0571 -2.1470 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2050 -1.8846 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 -2.3506 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3154 -2.3703 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1675 -2.1078 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3951 -2.5903 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4420 -1.4133 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0401 -0.0589 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3008 0.0697 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3178 1.0291 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8636 1.3417 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8806 2.3010 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1534 2.4574 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7630 1.1170 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1322 2.1182 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4064 -0.6548 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1888 2.0067 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4088 -0.3407 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 2.8872 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8365 3.9791 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4005 1.9559 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1479 3.3592 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5246 -1.1606 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0209 1.8159 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7820 -1.7164 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9096 -2.5573 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6326 -2.0922 -2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7335 -3.2640 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6243 -3.0720 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9644 -2.3489 3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8620 -0.7909 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3310 0.9328 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8559 1.4502 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3240 3.1661 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5857 3.6204 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 38 1 0 0 0 0
3 12 1 0 0 0 0
3 39 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 14 1 0 0 0 0
5 40 1 0 0 0 0
6 16 1 0 0 0 0
6 41 1 0 0 0 0
7 18 1 0 0 0 0
7 47 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 24 2 0 0 0 0
10 30 1 0 0 0 0
10 52 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 4-hydroxybenzoate
4.2 InChl
InChI=1S/C20H22O10/c21-8-15-16(24)17(25)18(26)20(30-15)29-14-6-1-10(7-13(14)23)9-28-19(27)11-2-4-12(22)5-3-11/h1-7,15-18,20-26H,8-9H2/t15-,16-,17+,18-,20-/m1/s1
4.3 InChlKey
JAKPEFAGBAKNJU-BFMVXSJESA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(=O)OCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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
