3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
-0.0463 1.3912 0.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0887 0.2330 2.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9342 -0.7374 -2.3263 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1973 -1.0810 -0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0109 2.9816 -0.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2777 -1.3603 0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6515 3.2405 -0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9437 -2.2339 1.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0724 -2.5179 -0.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3192 -0.8818 -0.9773 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 0.9977 0.1754 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4227 1.0060 1.1589 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7731 -0.9586 -0.9153 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5010 -0.3378 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0587 -0.4825 -0.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7294 0.4990 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1204 0.8224 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4459 1.9089 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1528 1.6276 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2784 -0.5628 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3431 1.0475 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4686 -1.1430 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0651 -0.8225 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8057 -0.7893 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8572 1.3199 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0099 -1.2569 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0612 0.8524 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1377 -0.4360 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1140 3.7313 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5205 -2.7657 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8745 -3.2915 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1367 -0.0113 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5614 2.0270 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7120 -2.0501 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1809 0.5990 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 1.9143 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3148 1.6061 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1714 1.6257 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6452 -2.2130 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2422 -0.3372 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0130 -0.5225 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9052 -1.3918 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8129 2.3260 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2446 0.5719 2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7669 -1.1627 -2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9321 1.5024 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9899 -0.7453 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 3.7976 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9520 -2.4217 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8287 4.7879 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3153 3.4949 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 3.6203 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 -3.2435 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3451 -3.0288 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 -3.1582 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9867 -0.1797 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1049 -4.2622 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5514 -3.4888 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0828 -2.8396 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 44 1 0 0 0 0
3 13 1 0 0 0 0
3 45 1 0 0 0 0
4 15 1 0 0 0 0
4 47 1 0 0 0 0
5 19 1 0 0 0 0
5 29 1 0 0 0 0
6 20 1 0 0 0 0
6 30 1 0 0 0 0
7 18 1 0 0 0 0
7 48 1 0 0 0 0
8 23 1 0 0 0 0
8 49 1 0 0 0 0
9 26 1 0 0 0 0
9 31 1 0 0 0 0
10 28 1 0 0 0 0
10 56 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 35 1 0 0 0 0
16 24 2 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]propane-1,2,3-triol
4.2 InChl
InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3
4.3 InChlKey
NVVRMRVCLWOKDH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C(C(CO)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
