3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
2.6024 -0.3997 0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9081 0.7765 0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7952 -2.0206 -1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0294 1.8551 2.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2353 1.2388 -0.3482 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9663 -1.7385 2.4105 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2004 -2.4472 -0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 1.6130 -1.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5760 -1.5148 -1.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1226 -0.0330 -2.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1521 0.2969 2.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3100 1.4260 3.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0504 -0.1794 -1.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 2.6420 -1.2660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2184 0.9540 -3.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3562 1.2002 1.1336 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3584 0.3530 0.3496 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1542 -1.1986 1.3714 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9717 -1.1159 0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2329 0.3280 1.6993 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6489 -0.5561 -0.6541 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6550 0.1871 1.7877 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2299 -0.3222 -0.9935 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4911 -1.3099 0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7002 1.0014 -0.4419 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1588 1.1656 2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7397 0.1150 3.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7149 -2.7574 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8687 2.3997 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4495 -2.4962 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 2.0990 -1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 -3.7883 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 3.5098 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2464 -1.3913 -2.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6463 -3.2553 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4853 2.9146 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2652 0.9349 -2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7912 -4.5529 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 4.3252 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4749 -4.2863 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2087 4.0276 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9487 1.9800 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9886 -0.2404 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3104 -1.8841 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9603 -0.6795 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6228 -0.3906 2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2950 0.0343 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4946 0.8517 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4124 -0.9212 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8904 -2.0249 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5247 1.6881 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6876 1.8655 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 1.7294 3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8489 -0.4885 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2555 -0.3001 3.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3903 1.1715 2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6599 1.8099 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7136 -1.1329 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6582 -2.9287 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 -2.0857 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8567 0.4988 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7946 -0.1938 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8488 1.7821 2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8663 -4.0251 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1706 3.7599 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1388 -1.2527 -2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5870 -1.6362 -2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 -3.0550 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9250 -5.3582 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3241 5.1927 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3277 -4.8810 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0095 4.6711 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3567 3.3180 -0.8714 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 22 1 0 0 0 0
2 25 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 56 1 0 0 0 0
5 17 1 0 0 0 0
5 57 1 0 0 0 0
6 18 1 0 0 0 0
6 58 1 0 0 0 0
7 19 1 0 0 0 0
7 59 1 0 0 0 0
8 25 1 0 0 0 0
8 29 1 0 0 0 0
9 21 1 0 0 0 0
9 60 1 0 0 0 0
10 23 1 0 0 0 0
10 61 1 0 0 0 0
11 26 1 0 0 0 0
11 62 1 0 0 0 0
12 27 1 0 0 0 0
12 63 1 0 0 0 0
13 34 1 0 0 0 0
13 37 1 0 0 0 0
14 36 1 0 0 0 0
14 73 1 0 0 0 0
15 37 2 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
20 26 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
22 27 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
28 32 2 0 0 0 0
29 31 1 0 0 0 0
29 33 2 0 0 0 0
30 34 1 0 0 0 0
30 35 2 0 0 0 0
31 36 2 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
32 64 1 0 0 0 0
33 39 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 40 1 0 0 0 0
35 68 1 0 0 0 0
36 41 1 0 0 0 0
38 40 2 0 0 0 0
38 69 1 0 0 0 0
39 41 2 0 0 0 0
39 70 1 0 0 0 0
40 71 1 0 0 0 0
41 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
4.2 InChl
InChI=1S/C26H32O15/c27-8-15-18(30)20(32)22(34)25(40-15)38-13-6-2-1-4-11(13)10-37-24(36)17-12(29)5-3-7-14(17)39-26-23(35)21(33)19(31)16(9-28)41-26/h1-7,15-16,18-23,25-35H,8-10H2/t15-,16-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1
4.3 InChlKey
BHHRYVYZZQIPGU-NXEOTYAVSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)COC(=O)C2=C(C=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C(=C1)COC(=O)C2=C(C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
