3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
-5.3499 -0.4250 1.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0764 0.1127 1.5492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8516 0.2283 -0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8190 1.7583 -1.4057 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1382 -1.0713 -1.2112 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4425 2.2293 0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 -3.3185 -1.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1581 1.6217 2.8083 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7199 1.6052 -1.7430 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4018 1.1642 -2.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3540 -1.4297 -0.3141 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4640 -1.0298 0.8871 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7650 0.8793 -1.0192 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3567 -0.3233 -0.2830 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7637 1.6243 -0.1351 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2319 -1.1964 0.2901 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6454 -0.8660 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7184 0.6656 0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4012 0.0226 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 -0.6913 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3577 -2.9289 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9321 -1.0563 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7731 -2.3291 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9729 -0.3419 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4121 0.7500 1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1918 0.3118 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5626 -0.0687 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0231 -1.3822 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7142 0.5565 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 0.6237 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3723 -0.5273 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 -1.0699 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7284 0.4455 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1395 0.2213 -1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8673 2.9731 2.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 2.2626 -2.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0715 -0.9003 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 -1.8353 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2766 0.5438 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0303 0.0204 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2944 2.4279 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6540 -1.6552 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1380 1.2040 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6079 -3.4997 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 -3.2026 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1232 -1.7350 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4288 -2.9943 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3312 -1.9330 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9481 -2.9218 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6720 0.8331 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 -2.1695 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5317 1.1124 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4152 2.5153 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5440 -1.4066 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0743 -0.4002 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5085 -1.5612 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1446 -1.6357 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7868 2.7400 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6292 1.4831 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0161 0.3457 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8723 -2.8329 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2463 -0.7864 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8782 0.3605 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6854 3.5412 3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 3.0176 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7169 3.4185 1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9326 3.0075 -2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0230 2.8087 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0681 1.5701 -2.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3066 0.9979 -3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 13 1 0 0 0 0
4 53 1 0 0 0 0
5 14 1 0 0 0 0
5 54 1 0 0 0 0
6 15 1 0 0 0 0
6 58 1 0 0 0 0
7 21 1 0 0 0 0
7 61 1 0 0 0 0
8 25 1 0 0 0 0
8 35 1 0 0 0 0
9 30 1 0 0 0 0
9 36 1 0 0 0 0
10 34 1 0 0 0 0
10 70 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 37 1 0 0 0 0
12 20 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
16 23 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 43 1 0 0 0 0
19 25 1 0 0 0 0
20 26 2 0 0 0 0
20 28 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 2 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
23 49 1 0 0 0 0
24 29 1 0 0 0 0
24 31 1 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
26 50 1 0 0 0 0
27 30 2 0 0 0 0
27 32 1 0 0 0 0
28 32 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
31 33 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R,6S)-2-[4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H34O10/c1-13-21(29)22(30)23(31)26(34-13)35-18-7-6-15(11-19(18)32-2)24-17(12-28)16-9-14(5-4-8-27)10-20(33-3)25(16)36-24/h6-7,9-11,13,17,21-24,26-31H,4-5,8,12H2,1-3H3/t13-,17+,21-,22+,23+,24-,26-/m0/s1
4.3 InChlKey
FYWCDZKQBWSMDD-YGYBHAICSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C3C(C4=C(O3)C(=CC(=C4)CCCO)OC)CO)OC)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)[C@H]3[C@@H](C4=C(O3)C(=CC(=C4)CCCO)OC)CO)OC)O)O)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
