3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
3.5363 3.1628 0.1782 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.1769 1.0250 -0.3733 N 0 0 1 0 0 0 0 0 0 0 0 0
1.4966 -2.4894 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1349 0.0631 0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9481 -1.1403 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2948 -0.5699 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1897 0.9262 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 -0.3075 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0603 -0.9613 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6811 2.3891 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2472 -0.2919 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2210 -2.2991 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 -1.2807 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 1.0536 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4481 -0.9902 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9647 1.3591 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8406 0.3513 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5643 0.4614 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4503 -1.6441 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1077 -1.8856 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0940 -1.0066 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5138 -0.7928 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1496 1.3512 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8668 1.4291 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9072 0.5814 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7011 -0.9638 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5085 3.0712 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9758 2.4749 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1850 2.7468 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4413 -3.1402 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 -3.3868 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 1.8399 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1308 -1.7742 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8498 0.5935 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 8 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 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
4.2 InChl
InChI=1S/C14H17BrN2/c1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14/h4-5,8-9,12,16H,2-3,6-7H2,1H3
4.3 InChlKey
JCXOJXALBTZEFE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCCC1CC2=CNC3=C2C=C(C=C3)Br
4.5 lsomeric SMILES
-
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
7. 相关靶点
8. 相关疾病
