3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
-0.5694 1.1912 0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1776 -0.6255 1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7313 0.0857 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6676 -2.9606 0.2940 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4865 -1.9312 -2.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5438 2.9388 -0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 5.0804 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8012 1.8702 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0137 4.4309 -0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2165 -1.8147 0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4819 -2.2290 2.2585 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3453 -1.5409 -2.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9567 -3.1510 -0.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8780 -1.5839 -0.0218 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7369 1.3638 -0.1060 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7731 -1.0705 -0.9261 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2779 2.7490 0.2558 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6027 -0.9397 0.0378 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3163 3.8444 -0.2056 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1152 3.5487 0.2421 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6101 -0.7709 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6209 0.2503 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5163 2.1117 -0.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2815 -1.4134 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3349 0.6260 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5727 0.1651 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6422 -0.1816 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1871 -1.4500 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1175 -1.1032 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4247 -1.9108 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2082 -1.6824 3.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0030 -0.6532 -3.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3784 -3.2437 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 1.2531 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0366 -0.0878 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4331 2.8307 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0484 -1.8834 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3675 3.9768 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2290 3.7395 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9572 -1.2548 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0349 0.2372 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0523 -0.6875 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 0.4838 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5738 1.9921 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4843 -0.3726 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4299 -2.0486 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3675 -3.2345 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7034 -1.5763 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4196 2.8542 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6960 5.0005 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9284 4.2770 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1033 -1.7001 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3403 0.8413 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 0.2365 2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5034 -2.4353 4.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8129 -0.7905 3.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1374 -1.5009 3.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2437 -1.1657 -4.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9282 -0.4428 -3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6078 0.2597 -3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6474 -4.2914 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7717 -2.6510 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8230 -2.9087 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 47 1 0 0 0 0
5 16 1 0 0 0 0
5 48 1 0 0 0 0
6 17 1 0 0 0 0
6 49 1 0 0 0 0
7 19 1 0 0 0 0
7 50 1 0 0 0 0
8 23 1 0 0 0 0
8 25 1 0 0 0 0
9 20 1 0 0 0 0
9 51 1 0 0 0 0
10 24 1 0 0 0 0
10 52 1 0 0 0 0
11 28 1 0 0 0 0
11 31 1 0 0 0 0
12 29 1 0 0 0 0
12 32 1 0 0 0 0
13 30 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 40 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
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
26 53 1 0 0 0 0
27 28 2 0 0 0 0
27 54 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19-,20-/m1/s1
4.3 InChlKey
CKGKQISENBKOCA-FHXQZXMCSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 桑白皮 |
Cortex Mori |
- |
7. 相关靶点
8. 相关疾病
