3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
1.7556 0.7291 -0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 -0.4610 -0.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0137 -2.6553 -0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2039 -0.3177 0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1723 -2.8729 0.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7712 3.1394 0.7499 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4405 -0.8313 0.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5849 2.7519 -1.4115 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2794 -1.6970 0.1075 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9356 -0.3307 -0.0918 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8229 -1.6844 -0.3566 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0590 0.7824 0.4870 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0687 -0.4820 0.2112 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6362 2.1643 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 0.6371 0.0975 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4533 0.2443 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1119 0.1956 1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1026 -0.0602 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7654 1.8177 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4582 -0.1680 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4489 -0.4237 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1267 -0.4776 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 -2.0186 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1136 -0.1645 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7709 -1.6841 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9578 0.6790 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9545 -0.5894 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 2.3518 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6273 2.2909 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9350 -2.6304 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0554 -0.4580 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6757 -3.6285 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6886 0.8900 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 3.0162 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6038 0.4329 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5868 -0.0295 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9748 -0.2064 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 -0.6652 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7477 -0.8157 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 30 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 11 1 0 0 0 0
5 32 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 22 1 0 0 0 0
7 39 1 0 0 0 0
8 19 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
4.2 InChl
InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1
4.3 InChlKey
NVLTYOJHPBMILU-GMDXDWKASA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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 |
| 海韭菜 |
Shore Podgrass |
Triglochin maritimum |
| 腊梅花 |
Wintersweet Bud |
Chimonanthus fragrans [Syn. Chimonanthus praecox] |
7. 相关靶点
8. 相关疾病
