3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-0.2499 2.6864 2.6685 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2342 0.7859 -1.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0279 -1.5870 -1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2328 0.2850 -1.3609 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1289 -2.4312 0.6359 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 -1.1128 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3133 -2.3413 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9784 0.1732 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 1.0314 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0994 -3.1753 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2916 -1.0121 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 0.6908 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0937 2.3870 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7814 2.0448 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2551 2.8780 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6131 -1.6734 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 -0.9452 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1235 0.2528 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 -1.4807 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3173 0.9287 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9708 -0.8050 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2409 0.3997 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5945 2.0204 -2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1944 -2.0789 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2081 -2.9744 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2408 -3.5303 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9943 -4.0509 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8727 -1.7456 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7040 0.6433 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7638 0.0445 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 3.0361 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 -2.4162 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 3.9292 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6224 -2.4318 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5964 1.8676 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6939 -1.2202 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1717 0.9241 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6877 2.8268 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4896 1.9157 -2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7730 2.2968 -2.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 16 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 29 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-methoxybenzamide
4.2 InChl
InChI=1S/C18H17ClN2O2/c1-23-17-5-3-2-4-14(17)18(22)20-9-8-12-11-21-16-7-6-13(19)10-15(12)16/h2-7,10-11,21H,8-9H2,1H3,(H,20,22)
4.3 InChlKey
SMFLTXUPEWBDQD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C(=O)NCCC2=CNC3=C2C=C(C=C3)Cl
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
