3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-1.3244 0.1864 1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0960 -3.7726 -1.7346 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6609 0.9452 0.8074 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7075 -0.3967 -0.7633 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0193 1.0281 -0.8029 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2626 1.6294 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5658 0.8838 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1278 -0.4360 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8317 1.4199 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2816 1.7734 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 -1.4356 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1087 0.6908 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 -0.7299 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3323 -2.1502 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1632 -2.8561 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3011 -3.1498 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1868 3.1013 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4887 1.1024 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3419 1.1831 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0109 -1.2568 -2.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4196 -2.3289 2.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4124 -4.6138 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3455 3.7857 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6473 1.7869 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5757 3.1285 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6119 0.4814 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9228 1.1841 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4128 2.6418 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1844 1.7500 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4733 -0.1699 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7107 0.8971 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9352 2.4879 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7131 1.3374 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9876 -0.3870 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2605 0.8245 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 3.6641 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5952 0.0696 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1996 1.0162 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4751 2.2564 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 -1.4257 -3.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 -1.9687 -3.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3316 -0.2717 -3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2093 -3.3486 3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6850 -1.6932 3.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4181 -2.0533 3.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1270 -5.1077 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7725 -4.8037 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 -5.1017 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 4.8315 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6067 1.2777 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4783 3.6620 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4995 0.4967 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 26 1 0 0 0 0
3 52 1 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 36 1 0 0 0 0
18 24 2 0 0 0 0
18 37 1 0 0 0 0
19 26 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7R)-7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
4.2 InChl
InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)/t18-/m1/s1
4.3 InChlKey
ZBVKEHDGYSLCCC-GOSISDBHSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C(=C(C1=O)C)[C@H](CCCCCC(=O)O)C2=CC=CC=C2)C
4.5 lsomeric SMILES
-
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
