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
0.8277 0.4172 0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4195 -1.0164 -1.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3660 -1.1113 -1.1108 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3424 0.4261 1.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8674 -2.6479 -1.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6370 2.1519 2.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7360 -1.9237 2.2536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5681 3.2331 -1.4175 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2440 -1.0396 -0.2297 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2474 0.3400 0.4289 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9580 -1.2709 -1.0232 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9406 0.5828 1.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7227 -0.9121 -0.1973 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8715 1.9970 1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6309 -0.7243 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4165 0.3079 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0693 -1.4754 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6500 0.5915 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9583 1.1205 -2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3028 -1.1918 1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0931 -0.1583 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1804 2.3036 -1.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3849 -1.8317 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3962 1.1097 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 -0.6962 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8322 -0.1230 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6225 -1.6197 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9142 2.7500 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 2.1882 2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1641 -0.9471 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2150 -0.2484 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8491 -3.1759 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 1.9743 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4740 -2.2963 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2756 1.3948 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8268 1.4436 -2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 0.5055 -2.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0558 0.0729 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6070 -1.5912 2.5311 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 33 1 0 0 0 0
7 20 1 0 0 0 0
7 39 1 0 0 0 0
8 22 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 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile
4.2 InChl
InChI=1S/C14H17NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3,6H2/t10-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
HVSMXONXCJBJIF-RKQHYHRCSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)CC#N
4.5 lsomeric SMILES
C1=CC(=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC#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 |
| 连钱草 |
Glechomae Herba |
- |
7. 相关靶点
8. 相关疾病
