3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
1.0954 1.6045 0.9048 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9387 0.7960 -0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0268 -0.9729 0.9462 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0926 1.6797 -2.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7278 4.6678 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5277 -0.0050 0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4975 -2.8082 -0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 -3.6133 -1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1956 3.2543 -0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4920 0.9859 1.7141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5329 -1.9388 -0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9332 -3.6533 0.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1911 1.9450 0.0426 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5575 2.6421 -1.1615 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3581 3.3553 -0.5655 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0116 2.5282 0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1342 -0.0892 0.7591 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4382 -0.8813 0.6517 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3645 -1.9436 -0.4434 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0989 -2.7891 -0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8558 -1.9032 -0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1457 2.8455 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2681 1.7197 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6057 -2.7209 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7458 -2.5290 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8053 -1.5677 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9870 -1.6021 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1131 -0.6941 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8855 0.5187 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4066 -1.0473 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9513 1.3784 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4724 -0.1876 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2446 1.0253 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2540 3.3048 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4818 3.4496 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0610 3.1509 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2146 0.4623 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6431 -1.3797 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4213 -1.4865 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2026 -3.4545 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6741 -1.3401 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5943 2.3754 1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 3.7393 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1774 1.0066 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1251 2.3765 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5762 -3.6291 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5810 -2.9964 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 2.1667 -2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0545 5.0766 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5475 0.6610 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4792 -3.2210 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8451 -3.0332 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7765 3.8406 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 0.5395 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 -0.8587 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1676 -2.3457 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8951 0.8425 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6030 -1.9890 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7740 2.3245 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4797 -0.4623 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0744 1.6950 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 48 1 0 0 0 0
5 15 1 0 0 0 0
5 49 1 0 0 0 0
6 18 1 0 0 0 0
6 50 1 0 0 0 0
7 19 1 0 0 0 0
7 51 1 0 0 0 0
8 20 1 0 0 0 0
8 52 1 0 0 0 0
9 22 1 0 0 0 0
9 53 1 0 0 0 0
10 23 1 0 0 0 0
10 54 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 25 2 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 23 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 20 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
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 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
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 33 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C21H28O12/c22-8-12-16(26)19(29)21(10-23,32-12)33-20-18(28)17(27)15(25)13(31-20)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-23,25-29H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1
4.3 InChlKey
ASHAUBLELZYXKD-ZJKHXSAOSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)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
