3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
3.1511 -1.2699 0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9715 -0.2665 -1.4635 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9354 1.8661 -0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4441 1.0384 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5592 0.9707 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9550 1.0767 0.2906 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9150 1.0542 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7743 -0.0378 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0492 0.4997 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6363 2.2099 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7552 1.2641 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4356 -0.2073 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6091 -1.4351 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1715 -0.2934 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7228 -2.2409 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 -1.6767 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5254 -2.5522 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1994 0.1917 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1769 1.9413 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7735 0.0454 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8412 1.7892 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1776 1.9062 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3567 3.2461 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8321 1.2239 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5255 0.4921 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5325 2.2369 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7008 2.5200 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6332 -1.8910 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1533 0.1448 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6013 -3.3192 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8347 -2.3212 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6071 -2.5960 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9888 -2.7580 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2479 -3.3081 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 12 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-4-(1H-indol-3-yl)-2-methylbutanoate
4.2 InChl
InChI=1S/C14H17NO2/c1-10(14(16)17-2)7-8-11-9-15-13-6-4-3-5-12(11)13/h3-6,9-10,15H,7-8H2,1-2H3/t10-/m1/s1
4.3 InChlKey
OSINFMIOMWBGDS-SNVBAGLBSA-N
4.4 Canonical SMILES
CC(CCC1=CNC2=CC=CC=C21)C(=O)OC
4.5 lsomeric SMILES
C[C@H](CCC1=CNC2=CC=CC=C21)C(=O)OC
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
