3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-4.6189 1.0135 -0.9106 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3843 1.7300 0.6551 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6077 -0.8521 0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8233 -2.5808 -0.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7295 -0.0139 0.5716 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2193 0.2045 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6859 0.3581 0.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8688 -0.0496 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4088 -0.2669 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9898 0.7154 1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6471 -1.2285 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4583 0.8140 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0330 -1.5246 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 0.6335 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2508 -0.6298 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 -1.7134 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7729 1.7189 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 1.5002 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5474 0.1714 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 -0.2258 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9447 0.7206 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2540 -0.9655 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7167 0.1597 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0719 0.6222 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7999 1.7802 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2698 -1.9363 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3091 -1.5429 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7402 -1.3127 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0917 1.7916 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5814 0.9256 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7236 2.2658 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7526 -2.6877 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4336 2.7043 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3279 -3.3684 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 2.3054 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 30 1 0 0 0 0
2 7 1 0 0 0 0
2 31 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-hydroxychromen-2-one
4.2 InChl
InChI=1S/C14H16O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,12,15-16,18H,6H2,1-2H3/t12-/m1/s1
4.3 InChlKey
WRTWKAQFZYXAEJ-GFCCVEGCSA-N
4.4 Canonical SMILES
CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O)O
4.5 lsomeric SMILES
CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)O)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
