3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
2.7027 -3.2636 -0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 2.3440 -0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0889 -2.0308 1.3779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8801 -1.4325 -3.2012 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 0.2871 0.4095 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2265 -1.6620 -1.2685 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1233 1.5288 -0.2267 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3638 2.7223 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9186 -0.8513 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4520 -2.1537 0.2017 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6366 1.6427 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8642 2.6217 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9712 -2.1193 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2346 3.1542 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1081 1.9961 1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0496 -1.9066 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5273 -2.3010 1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3156 -1.8757 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1506 3.0609 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2773 1.9031 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 -2.2698 2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7594 -2.0571 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9066 2.4354 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9546 -1.4649 -2.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9695 1.6918 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 1.5120 -1.3014 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7078 3.6528 -0.0902 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6147 2.8294 1.4454 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9862 -0.9623 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4273 -0.7182 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1286 0.1571 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0251 -2.3272 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1831 0.8480 -0.5590 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9935 2.5937 -0.4543 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9184 1.6203 1.0162 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8132 3.6417 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5847 1.5803 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 -1.7897 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2334 -2.4669 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6563 -3.2771 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6353 3.4765 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8031 1.4042 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1692 -2.4120 3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2072 -1.6488 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2024 -2.1685 2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9014 -1.3250 -3.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0310 1.7109 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8692 2.2299 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6814 0.6401 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 40 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 45 1 0 0 0 0
4 24 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 31 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 20 2 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
M ISO 6 26 2 27 2 28 2 33 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[2-[[1,1,1,2,3,3-hexadeuterio-3-(4-methoxyphenyl)propan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
4.2 InChl
InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/i1D3,9D2,13D
4.3 InChlKey
BPZSYCZIITTYBL-CNHGSDQPSA-N
4.4 Canonical SMILES
CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])C1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O
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
