3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
0.9916 0.8182 -0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8265 -0.6384 -0.5315 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6498 -2.3079 -0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4908 0.3390 0.5684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8117 -2.7345 0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6733 3.4479 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6062 0.3216 2.1222 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7666 -1.3251 0.3096 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2738 0.0529 -0.1159 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3488 -1.5758 -0.2042 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2429 1.1358 0.2110 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4298 -0.3927 0.0999 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6755 2.5029 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 0.4218 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0315 0.1022 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2505 -0.0097 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4590 -0.3316 -1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4417 0.1736 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8078 -1.4399 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4960 0.0437 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 -1.7856 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0888 1.2191 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2580 -0.3064 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7882 2.4997 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6170 2.8287 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5423 -2.1132 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3020 0.3565 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7889 -2.5685 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3574 1.3559 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8637 0.5645 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 3.1455 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9462 -0.0434 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2007 0.4707 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2123 -0.4535 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9210 -1.2640 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 26 1 0 0 0 0
4 9 1 0 0 0 0
4 27 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
7 18 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
4.2 InChl
InChI=1S/C11H17NO6/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-11,13-16H,3,5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1
4.3 InChlKey
ZMELGIPFIBWPHX-GMLQCYRESA-N
4.4 Canonical SMILES
CC(=CCOC1C(C(C(C(O1)CO)O)O)O)C#N
4.5 lsomeric SMILES
C/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C#N
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 |
| 圣地红景天 |
Integripetal Rhodiola |
Rhodiola sacra |
| 万年青根 |
Omoto Nipponlily Root |
Rohdea japonica [Syn. Orontium japonicum] |
7. 相关靶点
8. 相关疾病
