3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-4.2374 0.3787 0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9454 0.8025 0.6552 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6023 -3.6521 0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1767 -2.5166 -0.5771 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4461 -1.7316 -0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6860 1.5972 0.2739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5550 1.3916 -0.4485 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3391 3.2056 2.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6066 1.3589 -2.5053 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5363 -1.4025 1.5239 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7853 -2.3074 -0.3608 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1505 -1.8275 0.1323 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6592 -1.4313 0.1885 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3082 -0.3209 -0.0865 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9652 0.0538 -0.0055 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6142 0.2018 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 2.0476 0.0125 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6458 1.8618 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2883 3.0524 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 1.1832 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 0.6995 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9091 0.4181 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1213 -0.0589 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0224 -0.6395 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3679 0.0700 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1699 -1.0911 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5154 -0.3815 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4165 -0.9620 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7556 -2.3425 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2658 -2.0735 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 -1.6513 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2980 -0.0746 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9692 0.2829 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6453 0.0402 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4834 -0.2755 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6505 2.4160 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6062 -3.6516 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0915 -2.2940 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5791 -1.5376 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4523 2.8157 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9702 1.1271 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0746 4.0292 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 2.7025 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5219 1.9091 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0356 3.8528 2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5993 0.6121 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0086 0.5495 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0720 -0.7790 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4640 0.5212 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0867 -1.5466 2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4806 -0.2749 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3079 -1.2342 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 37 1 0 0 0 0
4 12 1 0 0 0 0
4 38 1 0 0 0 0
5 13 1 0 0 0 0
5 39 1 0 0 0 0
6 16 1 0 0 0 0
6 44 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 19 1 0 0 0 0
8 45 1 0 0 0 0
9 20 2 0 0 0 0
10 28 1 0 0 0 0
10 52 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C18H24O10/c19-7-12(27-18-17(25)16(24)15(23)13(8-20)28-18)9-26-14(22)6-3-10-1-4-11(21)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13+,15+,16-,17+,18+/m0/s1
4.3 InChlKey
HHNPREGNVCFCOP-MHSMMQCRSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)OCC(CO)OC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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
