3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 97 0 1 0 0 0 0 0999 V2000
-2.2404 1.5645 0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0374 -0.5711 -0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8746 3.7551 1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3229 1.2764 -0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5278 2.4334 -1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2546 -1.6148 1.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7263 4.8381 0.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8142 -0.6890 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7170 6.8768 0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8150 2.1880 -0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 5.5302 1.8289 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1714 3.9526 -1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2165 -5.2328 2.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9505 -2.1122 -3.3047 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4793 -5.8983 3.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 -4.8250 -3.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7301 -0.3246 0.2886 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6310 -0.8663 -0.2591 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9345 1.1735 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8195 0.0476 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9167 -0.5950 1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 -1.1246 -1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4788 2.9418 0.1052 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1675 0.2310 0.0314 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9913 3.1616 0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4002 -0.6730 0.0424 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3351 4.6433 -0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6806 0.1354 0.2528 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5453 5.5004 0.9115 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7339 1.3415 -0.6852 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0558 5.1511 0.8643 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4257 2.1337 -0.6260 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3300 -2.0109 2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4569 -2.1091 -2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2641 5.9099 1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4099 3.2742 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3592 -2.9841 2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7317 -1.6570 -2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6827 -2.3449 2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1594 -3.4703 -2.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7409 -4.2912 2.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7093 -2.5660 -2.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0645 -3.6523 2.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1369 -4.3794 -2.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0937 -4.6254 2.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4118 -3.9272 -3.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5757 -4.8093 2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1726 -0.7064 -3.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5630 -0.8517 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8300 -1.8453 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2055 1.7750 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8087 1.3626 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 1.0107 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8471 0.2251 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0026 -0.3437 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6815 0.0697 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4628 -0.1790 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5763 -1.5020 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0516 3.1856 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0163 0.6618 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4556 2.7515 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 -1.2517 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1665 4.9795 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7786 0.4491 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9405 5.3531 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9299 1.0031 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6250 5.3921 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2706 2.5652 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6121 5.6516 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3377 6.9923 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4943 2.8895 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2182 3.9879 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1225 2.7772 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1979 -1.1206 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9115 4.5312 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7467 -0.9987 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3568 7.0208 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6439 2.5048 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6761 -2.6650 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9028 -0.5872 -2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4483 -1.5962 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8292 -3.8348 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1219 -3.8989 2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 -5.4372 -2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5807 6.0212 2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1814 4.6706 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4509 -5.9428 3.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9729 -5.7181 -3.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1995 -5.6855 3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8152 -4.0632 3.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8301 -4.4686 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2120 -0.5243 -3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5430 -0.1507 -3.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0655 -0.3479 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 23 1 0 0 0 0
3 31 1 0 0 0 0
4 24 1 0 0 0 0
4 32 1 0 0 0 0
5 25 1 0 0 0 0
5 73 1 0 0 0 0
6 26 1 0 0 0 0
6 74 1 0 0 0 0
7 27 1 0 0 0 0
7 75 1 0 0 0 0
8 28 1 0 0 0 0
8 76 1 0 0 0 0
9 29 1 0 0 0 0
9 77 1 0 0 0 0
10 30 1 0 0 0 0
10 78 1 0 0 0 0
11 35 1 0 0 0 0
11 85 1 0 0 0 0
12 36 1 0 0 0 0
12 86 1 0 0 0 0
13 41 1 0 0 0 0
13 47 1 0 0 0 0
14 42 1 0 0 0 0
14 48 1 0 0 0 0
15 45 1 0 0 0 0
15 87 1 0 0 0 0
16 46 1 0 0 0 0
16 88 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 33 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 34 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 25 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
28 30 1 0 0 0 0
28 64 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
30 32 1 0 0 0 0
30 66 1 0 0 0 0
31 35 1 0 0 0 0
31 67 1 0 0 0 0
32 36 1 0 0 0 0
32 68 1 0 0 0 0
33 37 2 0 0 0 0
33 39 1 0 0 0 0
34 38 2 0 0 0 0
34 40 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 41 1 0 0 0 0
37 79 1 0 0 0 0
38 42 1 0 0 0 0
38 80 1 0 0 0 0
39 43 2 0 0 0 0
39 81 1 0 0 0 0
40 44 2 0 0 0 0
40 82 1 0 0 0 0
41 45 2 0 0 0 0
42 46 2 0 0 0 0
43 45 1 0 0 0 0
43 83 1 0 0 0 0
44 46 1 0 0 0 0
44 84 1 0 0 0 0
47 89 1 0 0 0 0
47 90 1 0 0 0 0
47 91 1 0 0 0 0
48 92 1 0 0 0 0
48 93 1 0 0 0 0
48 94 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)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1
4.3 InChlKey
SBVBJPHMDABKJV-PGCJWIIOSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC(COC2C(C(C(C(O2)CO)O)O)O)C(CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](CC3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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
