3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
1.5551 -2.1513 0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4729 -5.8011 -0.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2915 -5.2136 0.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 -2.6372 -1.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 -0.5672 -0.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1681 -2.5160 0.2178 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2180 0.3713 -0.9889 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8059 -3.2728 1.6610 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6412 3.1447 -1.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0002 -4.5325 0.2249 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3429 -4.3143 -0.4728 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0043 -3.4355 -0.1586 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8316 -2.8767 -0.2953 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7282 -1.8701 -0.6208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3042 -3.5652 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 0.4583 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3942 -2.4872 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 1.7169 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1477 -1.3319 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 2.8828 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3898 -1.0894 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9354 4.1990 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2417 0.0199 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 4.2845 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3852 5.3594 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6665 1.1272 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6231 -0.0374 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5533 5.5304 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9190 6.6053 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4728 2.1771 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4295 1.0124 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0030 6.6908 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8543 2.1197 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1486 -4.5515 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2786 -4.5779 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 -3.4733 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2044 -2.7207 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 -1.8873 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1137 -3.4740 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7802 -4.5309 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3245 -5.7898 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3840 -4.9929 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6190 -2.7708 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0341 1.6382 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6558 -0.7333 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 2.9037 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8423 -1.7407 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4673 3.4104 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5409 5.3118 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5948 1.2244 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0888 -0.8931 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3944 5.5980 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 7.5090 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0126 3.0365 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5050 0.9621 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4179 7.6610 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0781 3.8254 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 41 1 0 0 0 0
3 11 1 0 0 0 0
3 42 1 0 0 0 0
4 13 1 0 0 0 0
4 43 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 16 2 0 0 0 0
8 17 2 0 0 0 0
9 33 1 0 0 0 0
9 57 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 48 1 0 0 0 0
25 29 2 0 0 0 0
25 49 1 0 0 0 0
26 30 1 0 0 0 0
26 50 1 0 0 0 0
27 31 2 0 0 0 0
27 51 1 0 0 0 0
28 32 2 0 0 0 0
28 52 1 0 0 0 0
29 32 1 0 0 0 0
29 53 1 0 0 0 0
30 33 2 0 0 0 0
30 54 1 0 0 0 0
31 33 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C24H24O9/c25-17-10-6-16(7-11-17)8-12-19(26)31-14-18-21(28)22(29)23(30)24(32-18)33-20(27)13-9-15-4-2-1-3-5-15/h1-13,18,21-25,28-30H,14H2/b12-8+,13-9+/t18-,21-,22+,23-,24+/m1/s1
4.3 InChlKey
BRXADWYLMDAXBU-FLXITYBYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)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
