3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 93 0 1 0 0 0 0 0999 V2000
-1.1773 3.3950 -0.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3103 4.5761 1.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1214 1.0834 -0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5555 -1.2198 1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3013 -1.7423 -0.3223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4588 4.7981 -2.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1923 0.9963 0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 7.4827 -0.9316 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3116 3.4518 0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4868 -3.9181 1.9848 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1071 -5.2321 1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5590 -1.0391 0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1379 -4.8409 -0.9847 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8956 6.1238 2.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4352 -1.0501 -2.7288 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 -3.1456 -0.7540 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3886 -3.9712 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3960 0.7137 0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2455 -1.3439 0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0059 3.9488 -0.1753 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0950 -0.1830 0.2723 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5155 5.0884 -1.0516 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8176 1.1215 0.6135 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6891 2.3247 0.0342 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4192 6.2103 -0.6523 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5756 -0.0189 0.4074 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2017 2.2895 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 5.9829 0.8511 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1876 -2.2658 0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0387 2.8521 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6457 -3.3324 1.3921 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4673 -4.4208 0.7011 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5525 -3.8139 -0.1885 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9652 -2.7371 -1.1038 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8317 -1.2638 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8847 6.3806 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0481 -2.0357 -1.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3751 -2.0670 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7784 -1.6502 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7741 -2.4958 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2069 -2.1941 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6347 -0.8698 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1355 -3.2330 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4919 -2.9475 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9911 -0.5842 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9196 -1.6231 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8684 -5.2953 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3832 1.7150 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3096 -0.4152 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5411 5.3967 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7788 1.3053 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 2.4803 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3820 6.1336 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2960 0.1651 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4429 2.2012 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6553 3.2369 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2563 6.5134 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4542 -2.6868 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1027 2.1907 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8396 2.2554 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2206 -2.8755 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8209 -5.0934 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3483 -3.3914 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2395 -3.1691 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 -2.1370 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0505 -1.4527 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0836 7.4436 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6849 5.7856 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0235 4.0229 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 0.8201 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9934 7.5515 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7625 -1.5286 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5845 -2.7380 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9550 2.7323 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9582 -4.3239 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6765 -4.6584 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4427 -5.2130 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7716 6.3842 3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1424 -0.6126 -3.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9344 -0.6638 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5504 -3.4839 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8967 -0.0823 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7487 -4.2443 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7353 -2.1844 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7195 -5.9811 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3972 -5.4708 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2027 -5.5335 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8833 2.6847 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6772 1.6416 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8832 1.7130 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
2 28 1 0 0 0 0
3 24 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 29 1 0 0 0 0
5 29 1 0 0 0 0
5 34 1 0 0 0 0
6 22 1 0 0 0 0
6 69 1 0 0 0 0
7 23 1 0 0 0 0
7 70 1 0 0 0 0
8 25 1 0 0 0 0
8 71 1 0 0 0 0
9 30 1 0 0 0 0
9 74 1 0 0 0 0
10 31 1 0 0 0 0
10 75 1 0 0 0 0
11 32 1 0 0 0 0
11 76 1 0 0 0 0
12 35 1 0 0 0 0
12 38 1 0 0 0 0
13 33 1 0 0 0 0
13 77 1 0 0 0 0
14 36 1 0 0 0 0
14 78 1 0 0 0 0
15 37 1 0 0 0 0
15 79 1 0 0 0 0
16 38 2 0 0 0 0
17 44 1 0 0 0 0
17 47 1 0 0 0 0
18 45 1 0 0 0 0
18 48 1 0 0 0 0
19 46 1 0 0 0 0
19 84 1 0 0 0 0
20 22 1 0 0 0 0
20 30 1 0 0 0 0
21 23 1 0 0 0 0
21 26 1 0 0 0 0
21 49 1 0 0 0 0
22 25 1 0 0 0 0
22 50 1 0 0 0 0
23 27 1 0 0 0 0
23 51 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
26 35 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 36 1 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 32 1 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
32 62 1 0 0 0 0
33 34 1 0 0 0 0
33 63 1 0 0 0 0
34 37 1 0 0 0 0
34 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
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 80 1 0 0 0 0
40 41 1 0 0 0 0
40 81 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
42 45 1 0 0 0 0
42 82 1 0 0 0 0
43 44 2 0 0 0 0
43 83 1 0 0 0 0
44 46 1 0 0 0 0
45 46 2 0 0 0 0
47 85 1 0 0 0 0
47 86 1 0 0 0 0
47 87 1 0 0 0 0
48 88 1 0 0 0 0
48 89 1 0 0 0 0
48 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C29H42O19/c1-41-14-5-12(6-15(42-2)21(14)35)3-4-19(34)43-10-18-26(46-28-25(39)24(38)22(36)16(8-30)45-28)13(33)7-20(44-18)48-29(11-32)27(40)23(37)17(9-31)47-29/h3-6,13,16-18,20,22-28,30-33,35-40H,7-11H2,1-2H3/b4-3+/t13-,16-,17-,18-,20+,22-,23-,24+,25-,26+,27+,28+,29+/m1/s1
4.3 InChlKey
ZRWSOGKUAIUWGQ-YZJLBNPNSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H](C[C@@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
4.5 lsomeric SMILES
-
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
