3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
-0.2975 -0.1610 1.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8323 -1.1869 1.0735 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2705 -0.0967 0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7549 -0.3484 -0.5953 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 -2.0590 0.3843 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5136 1.9002 -0.4031 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 -0.4195 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0917 -1.9283 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 0.5824 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2909 -0.9771 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 -2.1017 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6951 -0.0309 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5286 -0.9503 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4624 1.1558 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7423 0.9268 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4488 0.5337 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4021 -1.3054 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 -1.6830 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -0.4074 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9053 -0.9734 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0997 -2.2295 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7776 -2.5791 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7605 1.8857 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1841 2.4066 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5437 -0.2649 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9571 -0.7214 -2.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4605 3.1168 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1920 3.3757 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7216 0.3468 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6751 2.4590 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7966 1.7343 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9291 -1.0959 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 0.1607 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0900 -2.4985 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2105 -2.6488 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0134 1.0630 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8338 1.3663 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2708 -0.3647 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2055 -1.5797 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6605 -2.6411 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7531 -2.8403 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7541 0.3337 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8112 -0.5959 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8727 -2.0478 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7555 -2.9346 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 -3.0027 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4273 -3.5692 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7509 1.6984 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1997 2.6237 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4870 -1.3492 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8360 -1.2066 -3.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0669 -1.1171 -3.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0150 0.3497 -2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2290 3.8835 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9807 4.3403 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5784 -0.2564 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6819 3.5437 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7042 2.2326 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 46 1 0 0 0 0
6 16 1 0 0 0 0
6 30 2 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 17 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 24 2 0 0 0 0
15 23 2 0 0 0 0
16 25 2 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 42 1 0 0 0 0
20 26 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 47 1 0 0 0 0
23 27 1 0 0 0 0
23 48 1 0 0 0 0
24 28 1 0 0 0 0
24 49 1 0 0 0 0
25 29 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 2 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(9-ethylcarbazol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
4.2 InChl
InChI=1S/C25H27N5O/c1-2-30-22-8-4-3-7-20(22)21-17-19(10-11-23(21)30)27-25(31)18-28-13-15-29(16-14-28)24-9-5-6-12-26-24/h3-12,17H,2,13-16,18H2,1H3,(H,27,31)
4.3 InChlKey
YWVNRIAMBOCBRZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C=C(C=C2)NC(=O)CN3CCN(CC3)C4=CC=CC=N4)C5=CC=CC=C51
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
