3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
5.0446 -0.3100 -0.6614 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7608 -1.2202 1.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 2.0370 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6898 -2.6933 -0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6894 -0.8955 0.4103 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7864 -0.0247 0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6444 0.0631 0.6587 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0555 0.6919 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 -0.1303 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3588 -0.3216 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9646 2.1088 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 0.7603 1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4740 0.7893 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1301 -1.6062 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8353 0.6132 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 -0.6766 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4867 -1.7909 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7626 1.7297 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0567 1.5140 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5953 0.1578 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0662 2.5216 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 -3.3173 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0747 0.7013 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9658 0.7146 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2239 -0.9874 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9511 2.5860 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3190 2.7439 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5674 2.1188 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2466 1.3270 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7874 1.2567 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0127 -0.2345 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9747 -1.0746 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8879 -2.7879 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 2.7420 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7545 2.3425 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8824 3.0146 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 1.7222 -2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 3.2583 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7696 -3.9219 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9522 -2.5847 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0083 -3.9759 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 7 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 9 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 12 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 33 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 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 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(3-chloro-2-hydroxy-3-methylbutyl)-5,7-dimethoxychromen-2-one
4.2 InChl
InChI=1S/C16H19ClO5/c1-16(2,17)13(18)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(19)22-12/h5-6,8,13,18H,7H2,1-4H3
4.3 InChlKey
JDYJPQNEOXWJQN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)Cl
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
