3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-4.7794 0.2206 -0.4499 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7776 1.2348 1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 -2.0459 -0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6943 2.6881 -0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6825 0.8964 0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7783 0.0286 0.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 -0.6524 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6524 -0.0555 0.6481 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8387 0.1202 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3648 0.3145 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8703 -0.7150 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0453 -2.0293 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4679 -0.7961 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1249 1.6014 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8287 -0.6172 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3152 0.6748 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4809 1.7887 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7553 -1.7332 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0489 -1.5149 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5877 -0.1563 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 -2.5479 -1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 3.2955 -1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1064 -0.6918 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 0.9639 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9647 -0.7368 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3731 -1.3467 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8762 -1.1142 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0123 0.2831 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4091 -2.7291 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7020 -1.9789 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0548 -2.4551 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3139 1.7904 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6705 -0.1454 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8823 2.7875 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3951 -2.7470 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7461 -2.3429 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8765 -3.0508 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2408 -1.7571 -2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8782 -3.2800 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0073 3.9487 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7691 3.9033 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9550 2.5523 -2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 33 1 0 0 0 0
2 8 1 0 0 0 0
2 32 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 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 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 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
4. 国际命名与标识
4.1 IUPAC Name
6-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
4.2 InChl
InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1
4.3 InChlKey
GLWPLQBQHWYKRK-CYBMUJFWSA-N
4.4 Canonical SMILES
CC(C)(C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O
4.5 lsomeric SMILES
CC(C)([C@@H](CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)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
