3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-5.9480 -3.0421 1.0934 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 1.5841 -0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 -1.1459 -0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5916 -1.3040 1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1596 2.6206 -1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5992 0.8027 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1175 0.9115 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1011 1.3530 2.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1946 -0.6596 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3410 -2.5249 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6632 1.5928 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0102 0.6427 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9247 2.5533 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 1.6135 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1435 -2.7316 -2.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4735 -3.3814 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 0.6530 -1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4669 2.5637 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 1.6245 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4112 0.4630 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 -0.3760 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6303 0.2181 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7611 -1.4600 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4147 -0.8659 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9801 -1.7049 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6194 0.2702 1.4483 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4751 0.6329 -0.2821 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4436 1.9452 0.8783 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0436 1.1395 2.3419 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6506 0.8940 2.9845 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2478 2.4367 2.2215 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4023 -2.8160 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 -0.0882 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4196 3.3142 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3121 -2.1223 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9336 -3.7800 -2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0330 -2.4192 -2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5875 -3.2361 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2942 -4.4444 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4290 -3.1010 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8752 -0.0861 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0311 3.3193 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0374 -0.2013 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9832 0.8574 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4112 -2.1040 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3618 -1.0455 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 9 2 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
13 18 2 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
M ISO 6 26 2 27 2 28 2 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-3,3,3-trideuterio-2-(trideuteriomethyl)propanoate
4.2 InChl
InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3/i3D3,4D3
4.3 InChlKey
YMTINGFKWWXKFG-LIJFRPJRSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C(=O)OC(C)C)(C([2H])([2H])[2H])OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
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
