3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
2.6399 1.6189 1.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6729 -0.1690 -0.0846 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 0.6053 -0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2741 0.8473 -0.2581 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1888 -0.3342 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2016 0.9445 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6555 -1.1448 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 1.6105 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5451 -0.4237 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 -0.5831 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1186 0.2821 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3277 0.7002 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3004 -1.9134 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4196 -0.1952 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2229 1.6458 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6961 -1.5106 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6094 -2.3622 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 1.9641 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6049 -0.2985 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3187 -1.4574 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2765 0.8951 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7124 -1.4225 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6702 0.9299 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3881 -0.2289 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9380 0.5429 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9673 1.7073 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0612 -1.8315 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3300 -1.7341 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2464 2.1176 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4223 2.3679 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3112 -1.1446 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2453 0.0927 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4997 -2.6225 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4166 2.3272 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7147 -1.8607 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7902 -3.3894 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2826 0.7947 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0666 2.8836 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7832 -1.2325 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8039 -2.3936 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7748 1.8334 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2715 -2.3246 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1973 1.8606 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4733 -0.2013 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
4 37 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
5 39 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(1H-indol-4-yl)-N-phenylpiperazine-1-carboxamide
4.2 InChl
InChI=1S/C19H20N4O/c24-19(21-15-5-2-1-3-6-15)23-13-11-22(12-14-23)18-8-4-7-17-16(18)9-10-20-17/h1-10,20H,11-14H2,(H,21,24)
4.3 InChlKey
MGSDOEMLWKEWSV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=CC=CC3=C2C=CN3)C(=O)NC4=CC=CC=C4
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
