3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
5.6742 -0.2341 -0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2058 1.9914 -0.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9066 0.2861 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3656 0.0247 0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9556 0.5107 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4366 0.8463 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4677 -0.0809 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3431 -0.0393 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4283 -1.2742 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5801 0.6667 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8988 2.1067 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5818 -1.4838 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8058 0.0791 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8017 -2.0854 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8952 -1.3141 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5450 -0.5477 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 1.1732 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6929 0.8380 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 1.3242 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9079 -0.3786 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3122 0.8882 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0905 -0.8662 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4594 -1.5228 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8755 -1.1933 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0213 -2.1181 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4302 3.0781 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8092 2.7661 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7390 -2.1003 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6576 0.6788 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 -3.1671 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8332 -1.8022 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8948 0.5103 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 32 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 27 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-4-(1H-indol-3-yl)-2-methylbutan-1-ol
4.2 InChl
InChI=1S/C13H17NO/c1-10(9-15)6-7-11-8-14-13-5-3-2-4-12(11)13/h2-5,8,10,14-15H,6-7,9H2,1H3/t10-/m1/s1
4.3 InChlKey
OJDRKMFRRDQIRV-SNVBAGLBSA-N
4.4 Canonical SMILES
CC(CCC1=CNC2=CC=CC=C21)CO
4.5 lsomeric SMILES
C[C@H](CCC1=CNC2=CC=CC=C21)CO
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 |
| 九里香根 |
Common Jasminorange Root |
Murraya paniculata [Syn. Chalcas paniculata] |
7. 相关靶点
8. 相关疾病
