3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
0.7871 -2.2295 0.6697 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5576 -1.7625 -1.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7439 -4.2093 0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0813 0.0719 2.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8545 3.2391 1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 4.1243 -1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3730 2.0364 -1.7011 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4538 -2.3189 -0.5913 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6697 -1.3739 -0.5985 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3389 0.0958 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8179 -3.7761 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4998 -1.7690 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1334 -0.8504 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5413 -0.3596 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 -0.6151 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7509 1.0058 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 0.5400 -1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7903 0.6170 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1686 -0.1557 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4646 -2.4635 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7814 -2.0044 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4464 2.3601 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3175 1.8943 -1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 2.8043 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2147 1.1541 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 1.2410 2.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5821 2.7038 2.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7806 -2.0309 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2240 -1.5171 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9350 -4.4178 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 -3.9144 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7861 0.1243 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2293 -1.2113 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3038 0.6058 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2993 -0.1497 -2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 0.1290 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0885 1.4597 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4999 0.7364 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2134 -3.3698 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 -2.5548 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0669 -1.7368 -2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7598 2.2271 -2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9385 0.3391 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4235 1.7064 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -5.1395 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5075 1.6559 3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1059 1.0026 3.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7088 2.0104 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9271 4.2451 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2887 2.3627 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9772 2.0012 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5355 2.2686 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8220 3.5411 2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 41 1 0 0 0 0
3 11 1 0 0 0 0
3 45 1 0 0 0 0
4 15 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 49 1 0 0 0 0
7 25 1 0 0 0 0
7 50 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
16 22 1 0 0 0 0
16 34 1 0 0 0 0
17 23 2 0 0 0 0
17 35 1 0 0 0 0
18 25 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol
4.2 InChl
InChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20+/m1/s1
4.3 InChlKey
DBIKJXXBCAHHMC-UXHICEINSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CCCO)OC(CO)C(C2=CC(=C(C=C2)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)CCCO)O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)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
