3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-3.0614 2.2499 0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0186 0.4301 -0.6556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0745 1.2782 0.3407 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2349 0.2896 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7359 0.1795 0.1494 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3207 0.1270 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1264 0.3238 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0181 -0.6856 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2475 -0.0584 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6524 0.5015 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7819 1.5169 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0309 -1.2278 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 -2.0741 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3865 -0.7530 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0493 -2.7818 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 -2.1295 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0661 2.8135 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 -0.4528 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0521 1.2726 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9710 0.8878 0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 0.8504 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4372 -0.8664 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4554 1.5088 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4925 -0.2063 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4552 2.5142 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0997 -1.3618 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5193 -1.4201 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7261 -1.9966 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0208 -2.5980 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3335 -0.2487 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9781 -3.8528 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1293 -2.6987 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1549 1.0700 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1080 3.2967 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8527 3.5723 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2863 2.0487 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 33 1 0 0 0 0
3 9 1 0 0 0 0
3 11 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 10 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 11 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
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 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 16 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-4-(1-methoxyindol-3-yl)-2-methylbutan-1-ol
4.2 InChl
InChI=1S/C14H19NO2/c1-11(10-16)7-8-12-9-15(17-2)14-6-4-3-5-13(12)14/h3-6,9,11,16H,7-8,10H2,1-2H3/t11-/m1/s1
4.3 InChlKey
FGYVMFMFZWJGDY-LLVKDONJSA-N
4.4 Canonical SMILES
CC(CCC1=CN(C2=CC=CC=C21)OC)CO
4.5 lsomeric SMILES
C[C@H](CCC1=CN(C2=CC=CC=C21)OC)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
