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
-1.2555 1.9618 0.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5733 0.5128 0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0122 -2.3082 -0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1797 2.5672 -0.5824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5906 4.4792 -2.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6781 5.4160 -0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5979 2.5522 1.8168 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 -3.0926 -2.6273 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2254 0.1224 -1.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5997 0.2826 1.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1932 0.1990 0.3437 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 -1.5829 1.6756 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5236 -2.2192 0.7858 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7586 2.5538 -0.7157 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1678 1.8813 0.5235 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2495 3.9874 -0.8664 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2709 4.0528 -0.7208 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7286 3.3095 0.5364 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4714 -0.0621 1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7597 -1.9993 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3479 -2.3716 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8785 -1.5517 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 -2.0035 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2496 3.2607 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2452 -2.7426 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0267 -2.3899 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6013 -2.7543 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4824 -2.4078 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4394 -1.0161 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5676 -1.4705 2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1592 -1.0632 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6893 -0.3990 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8178 -0.8538 2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3786 -0.3179 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6326 -1.0692 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 -3.4607 -3.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4558 -0.0027 -2.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4194 -2.0468 2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6770 -3.2639 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5314 1.9681 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5580 2.3636 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7400 4.6548 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7453 3.6243 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3417 3.7934 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3277 0.2582 2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 0.2853 2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4211 -1.7027 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 2.7248 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6817 4.2644 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3742 -3.0359 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4034 3.0763 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 3.8945 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2733 5.8018 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6163 -2.6685 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9828 -3.2059 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 -1.0910 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1427 -1.8870 2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0601 -0.8090 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6509 -0.2536 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3440 -0.7979 3.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5689 2.5192 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1771 -1.8369 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7569 -1.2523 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3770 -4.3602 -3.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3297 -3.7050 -4.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 -2.6257 -3.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9248 0.2455 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0337 0.4644 -3.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 0.5457 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3132 -1.0516 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1312 0.1660 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 51 1 0 0 0 0
5 16 1 0 0 0 0
5 52 1 0 0 0 0
6 17 1 0 0 0 0
6 53 1 0 0 0 0
7 24 1 0 0 0 0
7 61 1 0 0 0 0
8 25 1 0 0 0 0
8 36 1 0 0 0 0
9 32 1 0 0 0 0
9 37 1 0 0 0 0
10 34 1 0 0 0 0
10 67 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 20 1 0 0 0 0
12 38 1 0 0 0 0
13 22 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 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 24 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 25 1 0 0 0 0
22 29 2 0 0 0 0
22 30 1 0 0 0 0
23 26 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 50 1 0 0 0 0
28 31 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 32 1 0 0 0 0
29 56 1 0 0 0 0
30 33 2 0 0 0 0
30 57 1 0 0 0 0
31 35 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 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,3R,4S,5S,6R)-2-[[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)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
VTKHRLZMWODHJA-QMYUBYRNSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2COC3C(C(C(C(O3)CO)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]([C@H](O3)CO)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
