3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
4.0745 -0.4340 1.6370 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4420 1.0371 -0.3539 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5298 -2.1552 -1.5536 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 1.4937 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5392 -4.0719 0.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3750 0.7946 -0.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2729 3.5610 0.6860 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8597 -0.6853 0.2429 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0771 0.6354 -0.5193 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7963 -1.8253 -0.1890 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2129 1.8004 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6142 -3.0833 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 2.4665 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4415 2.0252 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7699 1.1300 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4349 2.5071 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0852 1.1986 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0918 0.7167 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7568 2.0937 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5843 -0.5120 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9112 -1.0120 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1733 -2.1109 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5368 -2.5579 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0518 -3.0123 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8193 -1.0085 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8979 0.4609 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8446 -1.5102 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4527 2.0606 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 2.6865 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8031 -2.8894 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6063 -3.4932 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 0.0622 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5844 1.8260 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1273 -2.8821 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3972 -4.8610 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0189 0.7528 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1949 3.2028 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3090 0.0429 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5264 2.4716 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6052 -0.4505 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7810 -1.1911 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7599 -0.3971 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7741 -3.5411 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5798 -2.6203 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3145 -1.8594 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5628 -2.6016 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3073 -3.1735 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4324 -4.0069 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 32 1 0 0 0 0
2 9 1 0 0 0 0
2 33 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] 4-(3-methylbut-2-enoxy)benzoate
4.2 InChl
InChI=1S/C17H24O7/c1-11(2)7-8-23-13-5-3-12(4-6-13)17(22)24-10-15(20)16(21)14(19)9-18/h3-7,14-16,18-21H,8-10H2,1-2H3/t14-,15-,16-/m1/s1
4.3 InChlKey
JGWULIQCCSGLHO-BZUAXINKSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC=C(C=C1)C(=O)OC[C@H]([C@@H]([C@@H](CO)O)O)O)C
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
