3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
0.6311 0.1487 -0.8734 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5252 -2.4566 0.5683 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5399 -0.0054 -1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3074 2.5315 0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 1.6030 1.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2789 -3.0316 1.8918 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0024 -1.1344 0.4193 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0244 -1.1136 -0.7706 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1539 -0.1570 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -1.4178 -2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3321 -0.5293 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0375 1.1158 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 0.1453 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3937 0.3711 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 2.0162 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2773 1.6439 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6068 0.8749 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7681 -0.5963 -1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7765 -3.3012 1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9959 0.8627 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7712 0.1214 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1572 -0.6082 -1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4422 -4.6424 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2196 0.1090 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5769 -1.3236 -1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1076 3.8115 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5844 2.9571 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9628 1.0267 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4528 0.9787 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 -0.8560 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 -1.9170 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3484 -0.6053 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 -1.5095 -2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2539 -2.3526 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3750 -1.5254 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1261 1.4181 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9377 2.9866 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3124 -1.1615 -2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4355 1.4266 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7453 -1.1890 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4300 -4.5434 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5226 -5.0661 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 -5.3163 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7333 -0.7148 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5602 -1.4522 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4945 -2.0860 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8327 -1.4549 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0255 4.3874 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2982 4.3634 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9633 3.7337 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 3.4019 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0186 3.0032 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5145 3.5265 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5019 1.8824 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7523 0.9335 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8751 0.1088 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8863 1.8802 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 26 1 0 0 0 0
5 17 1 0 0 0 0
5 27 1 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
12 15 2 0 0 0 0
12 36 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
17 20 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 40 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
24 28 2 0 0 0 0
24 44 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
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl] acetate
4.2 InChl
InChI=1S/C23H28O6/c1-7-8-17-9-11-20(21(13-17)26-5)28-15(2)23(29-16(3)24)18-10-12-19(25-4)22(14-18)27-6/h7-15,23H,1-6H3/b8-7+/t15-,23+/m1/s1
4.3 InChlKey
PYVVKTYHVHGNMI-VRLQVODMSA-N
4.4 Canonical SMILES
CC=CC1=CC(=C(C=C1)OC(C)C(C2=CC(=C(C=C2)OC)OC)OC(=O)C)OC
4.5 lsomeric SMILES
C/C=C/C1=CC(=C(C=C1)O[C@H](C)[C@@H](C2=CC(=C(C=C2)OC)OC)OC(=O)C)OC
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
