3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 75 0 1 0 0 0 0 0999 V2000
1.5797 -4.1820 1.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6728 2.4553 1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6138 0.1622 2.1094 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 0.5552 -2.0655 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1006 0.2855 -1.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8416 0.0912 -4.2097 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1489 0.0254 2.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5948 -1.6156 -0.5335 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9310 -1.9880 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 -0.5298 -1.0685 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2991 -1.7805 0.9298 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1027 -0.9501 1.4746 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1730 0.4721 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0202 -2.4342 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9892 -2.6892 -2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1061 -1.8868 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8483 -3.2024 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1312 0.3864 0.7584 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6011 -3.2836 1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3156 -0.6512 2.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3430 1.1532 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0049 1.5502 1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4601 0.3596 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5284 2.9133 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0203 2.2082 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6496 0.2480 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4929 0.4464 -1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2069 3.3970 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3924 3.9579 2.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1612 2.9526 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8717 0.2231 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7150 0.4216 -2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9044 0.3098 -1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 0.5135 -3.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1158 0.1059 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 -1.8530 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1876 -0.0657 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1706 -1.5777 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 0.0600 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 1.2698 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9987 -2.2266 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0242 -1.9704 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9580 -3.5172 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 -3.7703 -2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1907 -2.3463 -3.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9467 -2.4944 -2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4488 -1.9826 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9427 -1.7857 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6282 0.5810 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 -4.0565 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6632 -3.4958 2.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1812 -0.0174 3.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5663 -1.5886 3.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 -0.3169 3.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9908 1.6386 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0964 0.4075 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5897 1.4119 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0476 1.6845 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5960 2.8463 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2841 3.4749 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1505 4.3903 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 2.7423 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6545 4.0950 2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9570 3.6594 3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7812 4.9279 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7989 3.4858 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9466 2.2468 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5742 3.6778 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4832 0.3459 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4988 0.7208 -3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6384 0.9739 -3.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0580 0.0900 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9836 -0.0677 -2.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 25 2 0 0 0 0
3 26 1 0 0 0 0
3 69 1 0 0 0 0
4 27 1 0 0 0 0
4 70 1 0 0 0 0
5 33 1 0 0 0 0
5 73 1 0 0 0 0
6 34 2 0 0 0 0
7 35 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 25 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 59 1 0 0 0 0
25 30 1 0 0 0 0
26 31 1 0 0 0 0
27 32 2 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 33 2 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 71 1 0 0 0 0
35 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(1S)-1-[(1R)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
4.2 InChl
InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3/t18-,19-,22-,23?,28-/m1/s1
4.3 InChlKey
KGPNGYABEKLGJP-VOUKFXJASA-N
4.4 Canonical SMILES
CC(C)CC(C1=C(C(=C(C(=C1O)C=O)O)C=O)O)C2(CCC(=O)C2C3C(C3(C)C)CCC(=O)C)C
4.5 lsomeric SMILES
CC(C)C[C@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CCC(=O)C2[C@H]3[C@H](C3(C)C)CCC(=O)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
