3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
1.1626 1.5007 0.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7547 2.3102 1.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1900 1.9499 -2.1027 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8676 -0.6275 1.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 -1.3421 0.8338 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9744 -0.4114 -0.3529 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2850 1.0260 1.5611 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7003 -0.0031 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5884 -2.2903 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 1.1045 1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6185 -2.1775 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 -3.7032 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1011 1.0294 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 0.8035 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9443 0.7751 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8397 0.3231 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 0.0689 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2352 0.2947 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3157 1.0626 -2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1646 0.2442 -3.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9552 -0.7222 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2251 -1.2154 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 0.7978 2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3289 0.3272 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7956 0.0082 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6071 -2.0975 -0.5732 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6417 -1.6250 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 1.8731 2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4165 0.1325 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 -2.9459 -2.1355 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6910 -1.2094 -1.8889 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5803 -2.3143 -1.0608 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8679 -4.4332 -0.4056 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3140 -3.7965 1.1813 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6042 -3.9820 0.7491 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2894 2.5417 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6504 0.9691 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2086 0.1552 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8322 0.1290 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2261 -0.5507 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5654 0.7216 -4.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1396 -0.7807 -3.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1334 0.1922 -3.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0140 -2.1023 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6442 -0.4308 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9560 -1.4775 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 36 1 0 0 0 0
3 19 2 0 0 0 0
4 21 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
M ISO 7 26 2 30 2 31 2 32 2 33 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
N-[3-acetyl-4-[3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenyl]acetamide
4.2 InChl
InChI=1S/C16H24N2O4/c1-10(2)17-8-14(21)9-22-16-6-5-13(18-12(4)20)7-15(16)11(3)19/h5-7,10,14,17,21H,8-9H2,1-4H3,(H,18,20)/i1D3,2D3,10D
4.3 InChlKey
AWOGXJOBNAWQSF-SVMCCORHSA-N
4.4 Canonical SMILES
CC(C)NCC(COC1=C(C=C(C=C1)NC(=O)C)C(=O)C)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])NCC(COC1=C(C=C(C=C1)NC(=O)C)C(=O)C)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
