3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
1.2483 0.7692 -0.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7623 -0.4004 -0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 -2.6588 -0.7660 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6257 -2.8186 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7032 -0.3077 0.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3230 3.1861 0.5315 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3725 -2.8332 0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7573 3.6852 0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7470 -1.6716 -0.0030 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2758 -1.6508 -0.4177 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4134 -0.3198 -0.2595 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5569 -0.4243 0.1441 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5714 0.8195 0.3198 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6833 0.2166 0.4987 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1560 2.1855 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2623 -0.8351 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1619 -1.8507 0.7326 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7696 0.8807 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0537 -1.2072 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8816 0.0455 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7197 2.1842 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6390 3.0058 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 -1.9662 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1884 -1.6836 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5569 -0.1832 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 -0.5028 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 0.7456 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1633 0.9570 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1911 2.3447 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1632 2.3098 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8553 -0.3214 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 -1.3749 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7717 -2.3694 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3745 -2.6375 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6877 -2.8060 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 -0.4211 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8931 -1.7886 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5961 0.4569 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4318 3.0643 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5105 2.6488 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9770 -3.4874 -0.3216 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 12 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 34 1 0 0 0 0
4 10 1 0 0 0 0
4 35 1 0 0 0 0
5 11 1 0 0 0 0
5 36 1 0 0 0 0
6 15 1 0 0 0 0
6 39 1 0 0 0 0
7 17 1 0 0 0 0
7 41 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 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2-[(4S,6R)-4-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile
4.2 InChl
InChI=1S/C14H19NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-3,8-14,16-20H,5-6H2/b7-3-/t8-,9-,10-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
UTHVFIKQCUKKQW-YIVVZXMPSA-N
4.4 Canonical SMILES
C1C(C=CC(=CC#N)C1OC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
C1[C@@H](C=C/C(=C/C#N)/[C@@H]1O[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 |
| 北豆根 |
Chinese Cinquefoil |
Rhizoma Menispermi |
| 天葵子 |
Muskroot-like Semiaquilegia Root |
Radix Semiaquilegiae |
7. 相关靶点
8. 相关疾病
