3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
3.7433 1.0442 0.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 -2.3089 0.5339 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1264 -3.4207 -0.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4922 -0.3911 -1.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2711 -0.0669 0.4035 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4851 0.6027 0.7945 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9021 0.7481 0.0908 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.1174 1.1885 -1.2150 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.8057 1.0852 1.0985 C 1 0 0 0 0 0 0 0 0 0 0 0
1.9027 0.1673 2.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1564 -1.4838 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2365 1.9659 -1.5133 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.9249 1.8626 0.8003 C 1 0 0 0 0 0 0 0 0 0 0 0
2.6126 0.3553 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1675 0.8441 -2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6025 0.6287 2.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1403 2.3029 -0.5056 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.1815 -2.0139 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8571 0.8588 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3619 -3.9689 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2992 1.6847 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0913 0.2497 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 0.7911 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 -0.8659 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4186 2.3188 -2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 2.1357 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7510 1.4304 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0726 -0.2220 -2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5967 1.0753 -3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2307 -0.3979 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 1.3030 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5484 0.6372 3.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0112 2.9089 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 -1.7432 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4154 -1.6019 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6880 1.4644 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6017 1.1940 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1634 -0.1916 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2546 -5.0554 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -3.5884 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1647 -3.7323 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 11 2 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 18 1 0 0 0 0
12 17 2 0 0 0 0
12 25 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
M ISO 6 7 13 8 13 9 13 12 13 13 13 17 13
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(2,6-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-methoxyacetyl)amino]propanoate
4.2 InChl
InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/i6+1,7+1,8+1,10+1,11+1,14+1
4.3 InChlKey
ZQEIXNIJLIKNTD-HEYPXIGASA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
4.5 lsomeric SMILES
C[13C]1=[13C]([13C](=[13CH][13CH]=[13CH]1)C)N(C(C)C(=O)OC)C(=O)COC
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
