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
2.2193 1.1981 1.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0405 0.5388 -0.8584 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6522 2.2280 -0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 1.3871 0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2716 2.8321 3.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 1.8605 -3.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0388 3.6693 2.8105 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1665 2.2421 -2.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2288 4.8052 0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6402 3.4649 -0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8949 2.9530 -2.8454 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1360 2.1961 3.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1284 -5.0764 1.8972 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0069 -2.2424 -2.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2529 -6.3904 2.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9171 -4.6778 -3.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4251 -0.2324 0.5500 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8339 -0.3406 -0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9948 1.1968 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8546 0.7816 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1630 -0.7487 1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4734 -0.3801 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9814 2.3727 1.0445 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9993 1.5789 -0.6695 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9916 2.5560 2.1770 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9849 1.5284 -1.8370 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9519 3.7091 1.8846 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1357 2.5145 -1.6364 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5291 3.6039 0.4729 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7370 2.3859 -0.2368 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4159 3.3839 -0.5542 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6401 2.4125 0.8302 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1836 -2.2538 2.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4338 -1.5244 -2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9763 3.1591 -1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2043 2.1684 2.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9927 -2.9843 1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8184 -1.3589 -2.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3789 -2.9132 2.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1132 -2.7468 -2.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9736 -4.3741 2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6562 -2.4158 -2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3980 -4.3030 2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7246 -3.8037 -3.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2218 -5.0335 2.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1092 -3.6383 -2.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 -4.3260 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4839 -0.9622 -2.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2243 -0.8754 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3377 -1.2930 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 1.5634 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3050 1.8772 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1094 0.8259 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4384 1.7486 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7898 -0.3616 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9158 -0.3550 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 -0.4530 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0100 0.5675 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3032 3.2373 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4839 2.5496 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5479 1.6267 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3699 0.5103 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4590 4.6769 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 3.5431 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2548 2.7824 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3147 1.4560 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7397 4.2488 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1216 3.3810 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6066 2.2640 -1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5557 4.0209 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6754 1.1818 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9325 2.9358 2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7689 3.6540 3.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9267 2.7614 -2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4871 2.8118 2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4670 1.3270 -2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5906 5.5386 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1346 4.2944 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8953 -2.4191 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1885 -0.3828 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3023 -2.3552 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1903 -2.8888 -2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3363 -4.8040 2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2851 -4.7510 -3.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2744 2.7989 -3.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5167 2.0343 4.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1628 -6.6702 2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3646 -5.4414 -3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 -5.0435 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2221 -3.7950 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 -3.6596 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5779 -1.0031 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1968 -0.7348 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1817 -0.1757 -2.8423 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-[(2S,3S)-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-/m1/s1
4.3 InChlKey
SBVBJPHMDABKJV-NNSPVXBOSA-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
