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
2.8194 -0.7978 2.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6825 -2.8769 0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9574 1.0590 1.8009 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9165 -0.8615 -2.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0190 -2.6576 -0.3906 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0850 -2.8303 -3.1629 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2312 -1.1371 1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 1.3781 0.6430 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0029 1.5741 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8903 1.0115 0.3413 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4132 0.3600 0.9782 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0085 0.9132 1.2611 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3928 -0.3910 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5265 0.6032 -1.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2455 2.9587 -1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6393 -0.2183 2.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 -0.4198 2.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 1.1180 -0.0379 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4596 -0.6824 3.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0156 2.2307 2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7165 -0.5307 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 2.5836 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9285 0.1073 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9447 2.9700 -1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2672 -1.9450 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9636 0.1290 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9309 -0.8426 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0058 2.7858 -2.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 4.4256 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5905 -2.1570 -1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0010 -0.7993 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 -1.7709 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0034 -1.7493 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9709 -2.7634 -2.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0834 -0.7766 1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 2.2494 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6403 1.6806 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 -0.4230 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6677 -1.1266 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 -0.6617 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3557 -0.4238 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6036 0.9677 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2764 0.5488 -2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3240 3.3711 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5903 3.6407 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0086 2.9337 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8794 -1.1297 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4351 0.0432 2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1140 0.9703 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3689 -1.7436 3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4940 -0.0818 3.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4805 3.0730 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 2.0859 2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9589 2.5812 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4688 0.1363 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5792 -0.2460 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9577 2.9525 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3993 3.2376 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8310 2.3436 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0666 3.3297 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4717 3.1603 -3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7710 1.7332 -2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 5.1116 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 4.5713 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9187 4.7110 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3549 -1.5389 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4993 -1.8958 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8843 -3.2073 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 1.6859 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8978 -1.6989 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8103 -3.4772 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8476 -0.3623 2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5996 -2.6065 0.3844 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,2R)-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-XTZMCNFWSA-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)[C@@H]2[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
