3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-1.0991 2.0073 0.3116 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0340 0.2058 -0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2057 -1.5557 -2.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0822 1.7519 2.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 -0.5884 -2.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2173 2.3061 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2005 1.0278 -1.5417 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0091 0.2026 -1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0877 0.1987 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0653 1.0408 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9186 3.3127 -1.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0078 2.9946 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1744 -0.8044 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1133 0.9870 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2219 -0.8700 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1914 -0.0071 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9502 -0.5536 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2543 -1.8086 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1923 -0.0807 2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7386 -1.3527 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2502 -1.8795 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2191 -1.0169 1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0041 -1.6395 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0223 -2.4181 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0843 -1.7248 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3321 -1.6433 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1846 -0.4015 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6170 -0.6345 2.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5470 0.8395 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4658 2.1044 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7650 1.3356 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7030 -0.8272 -2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4291 0.6238 -2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2110 4.2117 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8434 2.9074 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2674 3.6146 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 3.9176 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7573 3.2440 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4774 2.3616 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3006 -2.4926 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1903 0.5813 2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0503 -2.6079 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9951 -1.0733 2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3671 -1.3021 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6387 -2.7567 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2492 -3.3297 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0669 -2.0895 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6065 -2.5217 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0251 -0.8544 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0649 -2.3061 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7530 -1.3812 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5237 -0.6196 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9590 0.0964 3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9374 -1.6100 2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9739 0.9578 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0859 2.9070 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7935 2.0439 2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4618 2.3935 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 23 2 3 0 0 0
20 25 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 3 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S)-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-3-yl] 2,6-dimethylocta-2,6-dienoate
4.2 InChl
InChI=1S/C25H28O5/c1-6-15(2)10-9-11-16(3)24(28)29-20-14-19-21(26)17-12-7-8-13-18(17)22(27)23(19)30-25(20,4)5/h6-8,11-13,20H,9-10,14H2,1-5H3/t20-/m0/s1
4.3 InChlKey
FJJLEZNYBRUPKT-FQEVSTJZSA-N
4.4 Canonical SMILES
CC=C(C)CCC=C(C)C(=O)O[C@H]1CC2=C(C(=O)C3=CC=CC=C3C2=O)OC1(C)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
