3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-3.2246 -2.4744 -2.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4992 -0.3741 -0.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7899 1.1969 0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8436 0.9044 0.2677 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 0.8707 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 -1.3520 -1.5849 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0670 2.7927 1.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4510 0.4648 0.7865 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6974 1.3959 1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 -0.1906 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3336 -0.0414 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0375 1.8930 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8487 0.2698 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7904 0.7346 -1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8054 -1.3096 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2481 1.5443 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5682 -0.1177 -2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6163 -2.4651 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 0.6111 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6325 2.0751 -1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0764 1.1729 2.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1984 0.3053 -3.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2572 2.5123 -2.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0276 1.6393 -3.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5057 -2.7115 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5460 -3.3266 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7923 2.1850 3.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7793 3.7495 1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6466 3.5006 2.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3238 -3.8258 2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3641 -4.4409 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8913 -0.6995 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2531 -4.6905 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2040 -1.7986 -1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2694 -0.3426 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8790 0.5968 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 2.2318 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9203 -0.5477 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6816 -1.0442 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8923 2.7723 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6857 2.1941 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6917 1.0359 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3517 -0.5746 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 2.7750 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 0.1451 2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7982 -0.3720 -3.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1265 3.5409 -3.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5008 1.9991 -4.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3460 -2.0476 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1541 -3.1477 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4622 1.9492 3.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0833 -2.3698 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 4.7584 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1947 4.3056 3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0160 -4.0203 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 -5.1144 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1229 -1.0407 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4888 0.1893 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1115 -5.5582 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9595 -1.4789 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5999 -2.6881 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2618 -2.0727 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 52 1 0 0 0 0
2 19 1 0 0 0 0
2 32 1 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 16 1 0 0 0 0
7 28 2 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 20 2 0 0 0 0
15 18 1 0 0 0 0
16 21 2 0 0 0 0
17 22 2 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
21 27 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 30 1 0 0 0 0
25 49 1 0 0 0 0
26 31 2 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 33 2 0 0 0 0
30 55 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 34 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[(1-hydroxy-2-phenylindol-3-yl)-pyridin-2-ylmethyl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C27H28N4O3/c1-2-34-27(32)30-18-16-29(17-19-30)26(22-13-8-9-15-28-22)24-21-12-6-7-14-23(21)31(33)25(24)20-10-4-3-5-11-20/h3-15,26,33H,2,16-19H2,1H3
4.3 InChlKey
ROTCTSYSZSYNHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)N1CCN(CC1)C(C2=CC=CC=N2)C3=C(N(C4=CC=CC=C43)O)C5=CC=CC=C5
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
