3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-1.4680 0.4385 -0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6033 -0.8919 0.8122 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 0.4834 -0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0702 -2.0054 1.1933 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6200 0.6319 0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2231 0.2156 2.5658 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6108 -1.7286 0.6379 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 1.8347 1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9582 -1.8480 -2.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3845 3.2450 -0.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8369 0.2057 -2.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 -0.8632 -0.3037 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9301 -1.0229 0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2290 0.3737 0.6887 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5505 1.2243 -0.3791 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7534 -0.7453 0.3971 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6462 -0.7853 1.6390 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1147 -0.5553 1.2746 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2915 0.6577 0.3521 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2579 0.7203 -0.7858 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0903 -1.9271 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0027 2.5323 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5886 -0.1903 -1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6217 -1.2732 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8148 0.5301 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2289 1.4361 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0588 -1.5992 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 -1.7530 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 -0.4029 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3100 0.6750 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2441 1.7505 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1311 -2.9324 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0995 -1.7686 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2448 2.3605 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 3.1543 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8210 -0.1132 -2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6532 -1.2446 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9800 -1.9485 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7364 1.5664 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2787 0.0666 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5490 -1.5769 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3427 2.6011 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6962 -2.5508 -3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6790 2.6806 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7489 1.1234 -2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 17 1 0 0 0 0
6 40 1 0 0 0 0
7 18 1 0 0 0 0
7 41 1 0 0 0 0
8 19 1 0 0 0 0
8 42 1 0 0 0 0
9 21 1 0 0 0 0
9 43 1 0 0 0 0
10 22 1 0 0 0 0
10 44 1 0 0 0 0
11 23 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
15 22 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 23 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
4.3 InChlKey
CZMRCDWAGMRECN-UGDNZRGBSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)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 |
| 暗紫贝母 |
Unibract Fritillary |
Fritillaria unibracteata |
| 白芍 |
White peony root |
Radix Paeoniae Alba |
| 白芷 |
Dahurian Angelica Root |
Radix Angelicae Dahuricae |
| 板蓝根 |
Root of Dyers Woad. |
Radix Isatidis seu Baphicacanthi |
| 扁豆 |
Niger Bean |
Lablab niger |
| 车前 |
Asiatic Plantain Equivalent plant: Plantago major |
Plantago asiatica |
| 车前草 |
all-grass of Rippleseed plantain |
Herba Plantaginis |
| 赤芍 |
Red Peony root |
Radix Paeoniae Rubra |
| 楮实子 |
Broussonetiae Fructus |
- |
| 川贝母 |
Bulb of Tendrilleaf Fritillary |
Bulbus Fritillariae Cirrhosae |
7. 相关靶点
8. 相关疾病
