3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 51 0 1 0 0 0 0 0999 V2000
-2.7453 0.5065 0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8564 -1.1391 -1.2350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6305 1.9742 3.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5166 0.0657 2.4625 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1668 -2.2507 1.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0128 -2.9331 -0.7805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 -1.0288 -1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 -3.5852 -0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7588 -3.5156 -0.5964 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8352 2.2901 -1.0570 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4401 0.5313 -0.5300 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6028 1.3595 0.1601 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5924 3.0996 -1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9754 1.4980 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 -0.5024 -0.0695 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0359 3.2191 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4074 2.1175 1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6036 2.2747 -1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 2.3590 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9507 1.3481 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9099 -1.5704 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8040 1.2490 2.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 -2.3185 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6983 -0.6592 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9588 -1.4501 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8047 -2.9392 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1193 1.6544 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2959 -0.0063 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7094 0.7501 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3246 3.8189 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8614 3.7044 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8062 2.1608 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7524 0.9179 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5499 0.0184 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8254 3.9535 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 2.6553 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2767 3.7756 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3702 2.4792 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7253 2.9619 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4596 1.5591 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9417 3.0796 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1305 1.8074 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6290 2.1438 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5153 0.7174 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2130 -1.1232 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1344 -2.3120 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1496 -1.7410 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7106 -1.0911 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2995 -1.2737 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2450 1.4346 4.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9218 -2.7453 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8931 -4.5554 -0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 24 1 0 0 0 0
2 15 1 0 0 0 0
2 47 1 0 0 0 0
3 22 1 0 0 0 0
3 50 1 0 0 0 0
4 22 2 0 0 0 0
5 23 1 0 0 0 0
5 51 1 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 26 1 0 0 0 0
8 52 1 0 0 0 0
9 26 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 21 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 3 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-carboxyacetyl)oxy-10-hydroxy-4,9-dimethyldodec-6-enedioic acid
4.2 InChl
InChI=1S/C17H26O9/c1-10(12(18)7-14(19)20)5-3-4-6-11(2)13(8-15(21)22)26-17(25)9-16(23)24/h3-4,10-13,18H,5-9H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
4.3 InChlKey
YJDCTTUFSCGSKF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CC=CCC(C)C(CC(=O)O)OC(=O)CC(=O)O)C(CC(=O)O)O
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
