3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
0.5088 1.9631 0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4781 -0.7170 -0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4715 -2.7998 -1.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8511 -4.0071 -0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0116 -1.6261 1.9842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8282 -4.8945 0.6114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5015 2.2492 2.7145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9629 -0.0182 1.4542 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4415 0.2979 -0.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2628 -1.3949 -0.9806 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1083 1.4618 -1.6626 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0812 2.1105 -0.6428 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1496 1.6247 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3569 -0.0122 -1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7124 -2.1053 -0.9674 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8402 1.8805 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3201 -2.7321 0.2921 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2880 -2.8985 1.4151 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5118 1.6266 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 -3.5114 0.9010 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4664 1.5070 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4939 -2.8205 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8163 2.0114 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 1.6507 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 1.8985 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9031 1.5314 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0901 1.0212 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2535 1.7843 -1.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4125 0.0879 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4101 0.5736 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5735 1.3369 -1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1519 0.7314 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8581 -0.0385 -1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 2.3683 3.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1366 -0.1407 2.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0837 2.0436 -2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1115 3.1975 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2690 -0.1276 -2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4782 -0.4207 -2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 -2.2266 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 -2.1086 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7120 -3.5354 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7984 -3.4381 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7046 1.2976 -2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 -3.3603 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8236 -1.7952 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9787 1.9911 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0272 1.9056 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5241 2.1842 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 0.9085 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8152 2.2572 -2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5557 -3.8612 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6293 -1.7705 2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3243 -0.2845 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7830 -0.5783 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 -5.2560 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1400 1.4666 -2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5187 0.5796 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9622 0.2624 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 3.2280 3.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1564 1.4366 3.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1486 2.5526 4.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7954 0.4902 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1865 -1.4454 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7376 -0.6310 3.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2724 -0.7873 2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8496 0.8388 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 17 1 0 0 0 0
4 52 1 0 0 0 0
5 18 1 0 0 0 0
5 53 1 0 0 0 0
6 20 1 0 0 0 0
6 56 1 0 0 0 0
7 23 1 0 0 0 0
7 34 1 0 0 0 0
8 30 1 0 0 0 0
8 35 1 0 0 0 0
9 32 1 0 0 0 0
9 63 1 0 0 0 0
10 33 1 0 0 0 0
10 64 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
12 19 1 0 0 0 0
12 37 1 0 0 0 0
13 16 2 0 0 0 0
13 21 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 27 2 0 0 0 0
19 28 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 47 1 0 0 0 0
26 29 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 31 2 0 0 0 0
28 51 1 0 0 0 0
29 33 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-[[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C25H32O10/c1-31-19-10-14(5-6-17(19)27)23-16(11-33-25-22(30)21(29)18(28)12-34-25)15-8-13(4-3-7-26)9-20(32-2)24(15)35-23/h5-6,8-10,16,18,21-23,25-30H,3-4,7,11-12H2,1-2H3/t16-,18+,21-,22+,23-,25+/m0/s1
4.3 InChlKey
GZLTWCGHVQYMHT-AEWAWPMYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2COC3C(C(C(CO3)O)O)O)C4=CC(=C(C=C4)O)OC)CCCO
4.5 lsomeric SMILES
COC1=CC(=CC2=C1O[C@H]([C@H]2CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)OC)CCCO
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
