3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
3.2665 1.2642 -0.3248 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.9757 -2.7699 -0.1161 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3493 0.1644 0.0049 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3059 -0.9744 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5915 -0.2920 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3172 1.1975 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4233 -0.2160 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2594 -1.0447 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 2.5706 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9796 -0.5420 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2538 -2.4018 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7499 -1.6547 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5418 0.7423 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8512 0.8654 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0599 -1.5466 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5966 -0.2628 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 2.2228 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1778 2.6776 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 0.4271 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5259 -1.6258 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8924 -1.6020 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8579 -0.5682 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4196 -0.5896 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9715 1.5907 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2151 1.7481 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9670 -0.7528 -1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0140 0.6768 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1155 2.7983 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8840 2.6417 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 3.3567 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9988 -3.1485 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2728 -3.7223 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9637 1.6247 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6411 -2.4244 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6142 -0.1582 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 2.2295 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6756 2.9523 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4926 2.7244 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6059 3.6740 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9920 1.9921 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 32 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-ethyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
4.2 InChl
InChI=1S/C16H22N2/c1-3-12-6-7-16-15(9-12)13(11-17-16)10-14-5-4-8-18(14)2/h6-7,9,11,14,17H,3-5,8,10H2,1-2H3/t14-/m1/s1
4.3 InChlKey
XQBUOODGXPTQOQ-CQSZACIVSA-N
4.4 Canonical SMILES
CCC1=CC2=C(C=C1)NC=C2CC3CCCN3C
4.5 lsomeric SMILES
CCC1=CC2=C(C=C1)NC=C2C[C@H]3CCCN3C
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
