3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-0.1585 1.3832 -1.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6397 -1.2277 0.5131 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0357 0.0381 -1.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9548 1.6298 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8240 1.0958 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 0.3784 -0.3816 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7830 0.0658 1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7118 -0.4597 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0045 1.7652 1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 2.2304 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5442 -0.7270 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1347 -0.5085 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9251 -0.9524 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0927 -0.7642 -2.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4574 -0.2929 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5227 -1.1036 0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1030 -2.2972 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7984 -0.7170 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2341 0.4637 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5164 0.5781 1.9372 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2457 -0.6492 1.9356 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6715 2.2612 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4220 1.0363 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3176 2.5300 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0176 3.0323 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2675 1.8740 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3442 2.6825 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2423 -1.3547 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4896 -1.5533 -1.7717 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1703 2.0525 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1231 -1.2563 -2.5831 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7210 -1.4284 -3.3114 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9467 0.1574 -3.2803 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7957 0.5498 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 -3.0176 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4816 -1.9928 2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9752 -2.8202 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 -1.3188 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 0.7828 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 30 1 0 0 0 0
2 11 2 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
12 15 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
M ISO 6 20 2 21 2 29 2 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
(2Z,4E)-3-methyl-5-[(1S)-3,5,5-trideuterio-1-hydroxy-6,6-dimethyl-4-oxo-2-(trideuteriomethyl)cyclohex-2-en-1-yl]penta-2,4-dienoic acid
4.2 InChl
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1/i2D3,8D,9D2
4.3 InChlKey
JLIDBLDQVAYHNE-CKOUZVSSSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
4.5 lsomeric SMILES
[2H]C1=C([C@@](C(C(C1=O)([2H])[2H])(C)C)(/C=C/C(=C\C(=O)O)/C)O)C([2H])([2H])[2H]
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
