3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
-3.8421 -2.0259 -0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1948 -2.2269 0.6727 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8425 -1.7949 -1.1451 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6558 -0.9308 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2463 -1.1067 0.5227 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1016 -0.3136 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8036 -1.3512 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9381 0.0552 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9920 1.0614 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8256 1.8665 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2322 2.2643 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 2.2022 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4363 3.0438 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7648 2.3423 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9547 1.0139 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8419 1.0714 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1920 -0.1684 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3600 -1.4681 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4766 -3.5344 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0778 -1.4439 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1793 -0.8784 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1714 -0.2209 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5134 -2.0965 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2220 -0.4911 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5965 -1.7901 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0091 1.0644 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 0.0660 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8965 -0.1675 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9148 1.6342 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8965 0.9283 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2328 2.0025 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4806 1.3858 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9341 2.3494 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3816 3.1316 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4098 3.2975 -0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4241 4.0029 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8475 2.2028 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5916 3.0058 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8300 0.8162 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 2.0768 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 0.4122 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2947 -0.1952 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1520 -4.0337 0.8629 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9698 -3.4631 -0.8109 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5542 -4.1183 0.0879 H 1 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 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 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
M ISO 3 43 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
trideuteriomethyl (2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoate
4.2 InChl
InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/i5D3
4.3 InChlKey
QVJMXSGZTCGLHZ-DGRYHQRESA-N
4.4 Canonical SMILES
CC(=CCCC(=CC(=O)OC)C)CCC1C(O1)(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC(=O)/C=C(\C)/CC/C=C(\C)/CCC1C(O1)(C)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
