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
8.7444 -0.1502 -0.1470 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2672 1.6346 1.1359 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0364 -0.1682 -0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6695 0.6147 -0.1828 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6404 0.8331 -0.2711 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8255 -0.3178 0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 -1.1412 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5711 0.9476 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1853 -0.4168 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 1.6169 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3641 -0.5865 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4834 0.2749 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9601 0.7143 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6599 -1.9173 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7833 -0.2064 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 1.6379 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9679 -2.3701 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0567 -1.5223 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9290 1.9518 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2416 -0.2776 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9598 -1.4342 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9083 0.9183 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3537 -1.3947 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3020 0.9578 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0248 -0.1988 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 -1.8299 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6897 -1.7286 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3090 0.5478 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3397 1.7081 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9545 -1.1355 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1135 0.0977 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6152 2.1222 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0481 2.3763 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8574 -2.6236 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7861 2.3217 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0746 -1.8755 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1462 -3.3976 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6487 0.7773 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4376 2.8694 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4236 -1.2175 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4487 -2.3723 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4027 1.8550 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9039 -2.3037 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8122 1.8981 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 13 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
5 38 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 40 1 0 0 0 0
7 9 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 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 36 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 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 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-chlorophenyl)-4-(1H-indol-4-yl)piperazine-1-carboxamide
4.2 InChl
InChI=1S/C19H19ClN4O/c20-14-4-6-15(7-5-14)22-19(25)24-12-10-23(11-13-24)18-3-1-2-17-16(18)8-9-21-17/h1-9,21H,10-13H2,(H,22,25)
4.3 InChlKey
VVVZKBOSNCHQEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=CC=CC3=C2C=CN3)C(=O)NC4=CC=C(C=C4)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
