3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-0.3860 -3.3266 0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5530 1.6372 -1.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6282 0.2132 0.7152 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2028 3.0250 -0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3588 0.4873 1.8770 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7280 1.1984 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2650 -0.8557 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5638 3.3191 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 2.0473 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 2.2166 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2128 -1.5056 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0952 3.6846 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4907 0.9005 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8441 0.2614 1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7287 -0.0635 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9581 -0.7896 1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8965 1.7625 1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8925 2.6587 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 -1.2927 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6475 -2.6477 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7872 0.5891 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2504 -1.3284 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 -2.4276 -1.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1545 -3.0961 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3095 -0.6721 -1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5367 -1.6145 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0360 -4.3806 1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5893 0.5981 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9687 1.6876 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7191 3.2792 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2054 4.1263 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 2.8999 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0921 1.7188 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0739 3.8053 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1272 4.6462 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9759 1.0349 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2117 -1.0205 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3872 3.8864 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5610 2.3499 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6013 -0.7800 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4184 0.0167 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6162 1.3094 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4259 -2.0633 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5839 -2.7933 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7262 -3.9755 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5392 -0.9182 -2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9416 -2.5886 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 -3.9985 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5219 -5.1604 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9578 -4.8173 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 27 1 0 0 0 0
2 18 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
4 38 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
5 41 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 11 2 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 17 2 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 21 2 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 22 2 0 0 0 0
16 37 1 0 0 0 0
17 39 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 26 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1H-indol-3-yl)-N-[2-(4-methoxyindol-1-yl)ethyl]propanamide
4.2 InChl
InChI=1S/C22H23N3O2/c1-27-21-8-4-7-20-18(21)11-13-25(20)14-12-23-22(26)10-9-16-15-24-19-6-3-2-5-17(16)19/h2-8,11,13,15,24H,9-10,12,14H2,1H3,(H,23,26)
4.3 InChlKey
JQSNBBRMSSDBAL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1C=CN2CCNC(=O)CCC3=CNC4=CC=CC=C43
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
