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
-4.4224 2.8660 0.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8388 0.2574 -0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8512 1.2589 -1.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2609 0.5279 -1.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 1.1127 -0.5167 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2543 0.3438 -1.1930 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5178 -0.8634 -0.2942 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3059 1.5588 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 0.9042 -1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8473 0.5532 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1111 -0.1007 -1.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5484 2.0725 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3522 -0.6176 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3512 1.9182 0.8597 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9414 0.5217 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6495 0.0613 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8192 -0.6280 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9108 -1.3047 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0102 0.2804 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8828 -0.5881 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1934 -1.0729 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2927 0.5122 1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7386 -2.2838 -1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8609 1.0208 1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0953 -0.4505 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3843 -0.1644 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7261 -1.5933 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1514 -1.3181 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7821 -2.4611 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9947 -2.3234 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5887 1.6478 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 2.5467 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 1.8532 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8855 0.5053 -2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5420 -0.3936 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6831 0.9493 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 -0.1876 -3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 -1.0913 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1978 3.1081 -0.5428 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2442 1.9285 -1.2729 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1565 -1.5131 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5058 -0.9439 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7270 2.1662 1.7249 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4748 0.5218 2.0025 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1554 -0.2409 1.0673 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9092 2.7794 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3457 -1.8296 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0551 -1.5918 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4581 1.2188 2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7024 -2.6327 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2053 -1.8251 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1852 -3.1630 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0981 1.3349 2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9659 0.3963 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6356 1.9233 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3830 0.0164 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7917 -1.7557 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1015 -1.2223 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6586 -3.2482 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8163 -3.0000 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1619 0.4713 -1.7371 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
M ISO 5 39 2 40 2 43 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
N-(2,6-dimethylphenyl)-2-[4-[1,1,2,3,3-pentadeuterio-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)/i14D2,16D2,19D
4.3 InChlKey
JQTKNELUBGGUKI-HLKXKAATSA-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
[2H]C([2H])(C([2H])(C([2H])([2H])OC1=CC=CC=C1O)O)N2CCN(CC2)CC(=O)NC3=C(C=CC=C3C)C
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
