3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
4.5193 2.3029 -0.6066 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 -2.6421 -0.8980 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5106 1.0253 2.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4125 -1.4564 1.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5106 3.0019 1.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3331 2.0138 -1.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2342 -0.2351 -1.5843 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 0.3465 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3967 -0.8166 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9254 0.9554 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8527 -0.8641 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8513 -1.4475 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9375 0.4052 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3169 -1.4657 1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 1.1757 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0422 -1.3319 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 2.2033 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1356 -0.7209 1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4284 -0.7305 0.5509 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3420 -1.5259 -2.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9411 0.6871 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1761 -0.0017 2.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9360 -3.8214 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8987 0.7292 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2627 2.2134 -2.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5346 -2.5337 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 -1.0891 2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4005 0.6747 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1442 1.5495 -2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1439 -1.8267 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2788 -1.2747 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1206 -2.2554 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 -0.8034 -3.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5294 -2.0376 -3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1033 1.3473 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4730 1.0842 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 1.0710 2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9983 -0.3836 3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2667 -0.1115 3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9977 1.8580 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1878 -4.6179 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3515 -3.6803 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7330 -4.1260 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2270 -1.4702 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5280 3.2736 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8042 1.9421 -3.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1710 1.6284 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 19 1 0 0 0 0
4 44 1 0 0 0 0
5 17 2 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 24 2 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 24 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E,3S)-3-hydroxy-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
4.2 InChl
InChI=1S/C18H22O7/c1-9(13(19)7-14(20)23-3)5-6-11-16(21)15-12(8-25-18(15)22)10(2)17(11)24-4/h5,13,19,21H,6-8H2,1-4H3/b9-5+/t13-/m0/s1
4.3 InChlKey
XXOAAIICAJZIEC-NEXMIYJRSA-N
4.4 Canonical SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/[C@H](CC(=O)OC)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
