3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
4.3974 0.6223 -0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4955 -1.8954 -0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7367 -1.4170 0.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0180 0.4698 1.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0738 2.9756 0.6171 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7554 -1.1581 2.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6247 1.2014 -2.6527 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4680 2.8198 -1.5920 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9349 -2.9576 0.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0002 -2.4686 -1.7714 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6346 3.7200 2.1346 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1903 0.3336 -1.0702 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6493 -1.1157 -1.0307 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6362 0.8025 1.5633 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4910 1.7053 0.3381 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8176 -0.4791 1.4063 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0166 1.8941 -0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3892 -0.1747 0.9551 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6005 0.0595 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6862 -1.2133 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2111 -1.1981 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0088 0.9950 -2.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8507 2.6950 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7154 0.8783 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9245 0.3866 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8671 -1.7150 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -1.3492 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7466 -1.8015 -1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1585 -0.6704 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9994 -0.9014 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0741 -1.8771 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4859 -0.7463 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1466 1.2420 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2981 2.1049 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5707 2.9397 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6761 -3.0776 2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6795 -1.6294 -2.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7404 0.9617 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7475 -1.5862 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3536 1.3372 2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0353 1.2702 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3007 -1.1614 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4797 2.4226 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8596 0.3522 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5121 1.9665 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4059 0.3779 -3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3177 2.1873 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2764 3.6985 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6467 1.8814 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4668 -2.2149 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5755 -0.2139 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9444 -1.2707 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2937 -0.0225 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0013 2.8216 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6701 -1.3253 2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7488 -0.3498 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1162 1.8847 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0347 0.6090 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3018 1.4739 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4306 2.7680 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2932 1.7808 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1001 1.9223 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5751 3.6148 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4569 2.2987 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4063 -2.4989 2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7677 -4.1317 2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6610 -2.7405 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5342 -1.1521 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 -0.8688 -3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0515 -2.2562 -3.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4544 4.2409 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 14 1 0 0 0 0
4 53 1 0 0 0 0
5 15 1 0 0 0 0
5 54 1 0 0 0 0
6 16 1 0 0 0 0
6 55 1 0 0 0 0
7 22 1 0 0 0 0
7 61 1 0 0 0 0
8 23 1 0 0 0 0
8 62 1 0 0 0 0
9 26 1 0 0 0 0
9 36 1 0 0 0 0
10 31 1 0 0 0 0
10 37 1 0 0 0 0
11 35 1 0 0 0 0
11 71 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 22 1 0 0 0 0
12 38 1 0 0 0 0
13 21 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 23 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
20 26 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 30 1 0 0 0 0
25 33 1 0 0 0 0
26 30 2 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 31 1 0 0 0 0
28 50 1 0 0 0 0
29 32 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
32 56 1 0 0 0 0
33 34 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 35 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20+,21+,22-,23+,24+,26+/m0/s1
4.3 InChlKey
NYAPVWGUAUDHRY-KUCLMONLSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)CCCO
4.5 lsomeric SMILES
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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
