3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-5.4847 2.8743 1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2289 0.1526 0.3672 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2552 1.6392 0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4702 -1.5676 1.6684 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0461 1.7205 0.2545 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7695 1.7269 -0.4016 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9254 0.0570 -0.8110 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 1.0211 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4216 2.8698 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1446 0.5782 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2102 2.4281 -1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2000 2.1432 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9222 1.3029 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4295 2.4084 0.1735 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9151 1.1708 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1009 1.0426 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1192 -0.4664 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3188 -0.3566 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0963 -1.0920 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0800 -1.1426 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4955 -0.8724 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2729 -1.6079 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3757 0.3081 -2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8271 -1.2251 1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1983 -2.0025 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4725 -1.4981 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8190 -1.5995 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0554 -3.3195 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6763 -2.9166 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7945 -3.7766 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7328 1.6635 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 0.1286 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 3.6260 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1272 3.3532 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1713 -0.1775 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8566 0.0943 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2485 3.3227 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5417 1.7895 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4671 1.3721 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9663 3.0292 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6911 0.4296 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2499 2.1085 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2388 3.2079 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1550 0.8340 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8327 1.4128 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1779 3.6919 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8537 -0.0472 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4388 -0.7964 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2718 -2.0960 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4059 0.4150 -2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9493 1.3157 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8296 -0.2820 -3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8877 -2.0688 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9686 -1.4355 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6382 -0.3251 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3887 -1.8995 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5158 -0.9436 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 -4.0001 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2531 -3.2730 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6836 -4.8022 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 -2.2961 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 46 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 16 2 0 0 0 0
4 25 1 0 0 0 0
4 61 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 47 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 27 2 0 0 0 0
21 26 2 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 28 2 0 0 0 0
26 56 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 30 1 0 0 0 0
28 58 1 0 0 0 0
29 30 2 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide
4.2 InChl
InChI=1S/C23H31N3O4/c1-17-6-5-7-18(2)23(17)24-22(29)15-26-12-10-25(11-13-26)14-19(27)16-30-21-9-4-3-8-20(21)28/h3-9,19,27-28H,10-16H2,1-2H3,(H,24,29)
4.3 InChlKey
JQTKNELUBGGUKI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3O)O
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
