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
0.1932 -0.5787 0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7815 -1.8866 -2.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 -3.5237 0.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7714 1.5024 -0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 2.4408 0.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5395 0.6160 0.8526 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2821 -0.2993 -1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5651 -1.5686 -0.3137 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5516 -0.9572 -1.3260 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8830 -0.5334 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1229 -2.7891 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1283 -0.2309 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8297 0.4592 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2737 0.8282 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 0.8127 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0606 0.7724 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9323 -1.4490 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1085 0.0535 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 1.1576 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9973 -0.9296 1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3479 -0.5845 1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2874 1.1628 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1591 -1.0585 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3367 0.2472 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5731 0.4679 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3434 2.5547 -1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3267 3.3137 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3238 -1.8986 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0969 -0.0772 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6462 -3.4638 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7870 -2.5015 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3862 1.9072 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6669 0.6467 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2098 1.4398 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8201 -2.4726 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0333 -1.0262 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7074 0.2045 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3926 1.9571 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6310 -1.7374 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0145 -1.1362 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9207 -2.0901 -2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9680 -1.7820 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0154 0.2852 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6824 1.5282 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 -4.2905 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5342 2.9930 -2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7398 3.3542 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0873 2.1759 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1431 -0.1462 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2111 -0.0142 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 3.4750 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 2.9714 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6323 4.2862 0.9764 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
(1R,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-WOJBJXKFSA-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
