3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
6.2992 0.3289 -0.8333 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1983 0.4975 -1.3262 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0078 2.3050 -0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0715 0.8159 1.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8563 -1.6166 0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4143 2.0261 1.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3332 0.3634 1.4577 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0277 -1.5932 -3.1027 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2187 2.5402 1.6591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4666 -2.8492 -0.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 -2.6655 1.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9837 0.2244 -1.1873 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2644 -0.1090 0.2741 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5288 1.6779 -1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3341 0.0042 -1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8505 0.3454 1.0182 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1899 -0.3977 -0.2740 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9248 1.5315 0.7475 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9211 -0.7083 -1.0714 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0425 -1.5789 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7412 1.1242 -0.1300 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7283 0.2270 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0663 1.8442 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 -1.3452 -2.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6017 -1.8697 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5964 2.1176 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6641 2.1537 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1682 1.7258 -2.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2282 2.2725 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 1.8808 -1.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7268 -2.2278 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1735 -1.7743 2.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3930 -2.4966 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8399 -2.0430 2.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0503 -2.4041 1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3265 3.9132 2.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5860 -4.2404 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2442 -0.4299 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 0.5329 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0973 2.3524 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7465 2.0271 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5031 0.6297 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4849 -1.0422 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4031 -0.3324 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8822 0.2080 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4850 2.3527 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2668 -1.3966 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6636 -1.8766 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3737 -2.2302 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0893 0.4284 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7723 -2.2950 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8469 -0.6784 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2862 2.2312 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 1.5101 -3.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6413 0.0416 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2466 -2.1643 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9031 1.3145 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8938 1.7877 -2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0666 -2.3147 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 -1.4909 3.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5609 -0.7445 -3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 -1.9682 3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7023 3.9617 3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6537 4.3988 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0308 4.4352 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8337 -2.8569 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3378 -4.3620 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3672 -4.6369 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9109 -4.7966 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 16 1 0 0 0 0
4 55 1 0 0 0 0
5 17 1 0 0 0 0
5 56 1 0 0 0 0
6 18 1 0 0 0 0
6 57 1 0 0 0 0
7 22 2 0 0 0 0
8 24 1 0 0 0 0
8 61 1 0 0 0 0
9 29 1 0 0 0 0
9 36 1 0 0 0 0
10 33 1 0 0 0 0
10 37 1 0 0 0 0
11 35 1 0 0 0 0
11 66 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
13 20 1 0 0 0 0
13 22 1 0 0 0 0
13 39 1 0 0 0 0
14 23 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
19 24 1 0 0 0 0
19 47 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
23 26 2 0 0 0 0
23 28 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 31 2 0 0 0 0
25 32 1 0 0 0 0
26 29 1 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
30 58 1 0 0 0 0
31 33 1 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
4.2 InChl
InChI=1S/C26H32O11/c1-33-19-9-14(3-5-17(19)28)8-16-15(12-35-25(16)32)7-13-4-6-18(20(10-13)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21+,22+,23-,24+,26+/m0/s1
4.3 InChlKey
FWRZDNFXFFWBGP-LHHMAMHXSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2C(COC2=O)CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)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
