3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
1.8775 -0.2713 0.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6934 0.2225 0.3453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6505 1.2156 1.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4963 2.6774 -0.6011 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8473 3.3819 1.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9809 -2.7827 1.6579 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0849 0.7946 -1.8585 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9961 0.9961 -2.5083 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9160 -1.6245 -2.4027 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4305 -1.5811 1.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3281 -0.4521 -0.3109 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 0.4185 0.1634 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0535 1.8798 0.4486 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4742 -0.5153 1.1020 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5670 2.0879 0.5065 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2377 1.0457 1.4015 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2340 -1.9823 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3280 0.6305 2.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8306 0.8447 2.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4688 0.4473 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3852 0.1888 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8773 0.1950 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4360 0.8979 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8477 -1.1260 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8460 0.3483 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9496 0.2922 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3610 -1.7318 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4121 -1.0227 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2813 0.1371 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6876 -0.6300 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2337 0.7037 -1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0461 -0.8303 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5921 0.5031 -1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9984 -0.2638 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3677 -2.9704 -2.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3945 -2.1242 2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0028 0.1745 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4266 2.2186 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1721 -0.3565 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 2.0614 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9351 1.2053 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 -2.2082 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8238 -2.2476 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0800 2.4060 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4725 3.4266 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0998 -0.4410 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9943 1.1032 3.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 1.9195 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3498 0.4581 3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8167 -3.7110 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0632 -0.0842 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0760 1.9232 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8110 -1.6882 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5986 0.6590 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7014 -2.7550 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9280 -1.0819 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9353 1.3053 -2.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6343 1.8860 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3235 0.9504 -2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2114 -3.0432 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7353 -3.2899 -3.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5477 -3.6456 -1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8364 0.0129 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8814 -2.6843 2.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8002 -1.3377 2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7772 -2.8403 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 44 1 0 0 0 0
5 15 1 0 0 0 0
5 45 1 0 0 0 0
6 17 1 0 0 0 0
6 50 1 0 0 0 0
7 20 2 0 0 0 0
8 26 1 0 0 0 0
8 58 1 0 0 0 0
9 28 1 0 0 0 0
9 35 1 0 0 0 0
10 32 1 0 0 0 0
10 36 1 0 0 0 0
11 34 1 0 0 0 0
11 63 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 51 1 0 0 0 0
23 26 1 0 0 0 0
23 52 1 0 0 0 0
24 27 2 0 0 0 0
24 53 1 0 0 0 0
25 29 1 0 0 0 0
25 54 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C25H30O11/c1-32-18-7-4-15(11-17(18)28)9-10-34-25-23(31)22(30)24(20(13-26)35-25)36-21(29)8-5-14-3-6-16(27)19(12-14)33-2/h3-8,11-12,20,22-28,30-31H,9-10,13H2,1-2H3/b8-5+/t20-,22-,23-,24-,25-/m1/s1
4.3 InChlKey
ZSTDWUNTJMTTBI-PMTAATDPSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)OC)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)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
