3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
4.8507 1.0081 1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5222 -2.4900 -0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4902 2.1854 -1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 2.8949 0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5361 -0.4551 1.8457 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0027 1.6908 1.3282 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2733 -0.5003 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9917 -0.1514 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9318 0.7410 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4786 -1.6018 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 -1.4211 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8016 0.9530 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2566 0.0193 -1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5235 -0.4003 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9341 1.7068 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4054 0.5686 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8439 -2.9442 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7189 0.3079 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8216 0.9240 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6885 -0.1328 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1822 -0.6375 -2.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5284 -2.7568 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7885 0.4915 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 -0.9277 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0399 0.7136 -2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3405 -0.9790 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3865 -0.6454 2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 1.2849 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3103 -3.1329 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 -3.7380 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9181 -3.0286 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3968 1.5948 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4438 1.5540 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1702 -0.7808 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0702 -0.7486 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3461 -1.6380 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -0.2856 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4840 -0.7170 -3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1641 2.8238 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -3.4833 0.9533 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8739 -1.8527 0.7239 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3680 -3.1914 -0.3373 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.2532 -0.0572 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 39 1 0 0 0 0
4 15 2 0 0 0 0
5 23 1 0 0 0 0
5 43 1 0 0 0 0
6 23 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
M ISO 3 40 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
(E)-6-[4-hydroxy-7-methyl-3-oxo-6-(trideuteriomethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
4.2 InChl
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+/i3D3
4.3 InChlKey
HPNSFSBZBAHARI-HZIIEIAOSA-N
4.4 Canonical SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=C(C(=C2C(=C1C)COC2=O)O)C/C=C(\C)/CCC(=O)O
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
