3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
-0.3245 0.4290 -0.7359 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6401 -0.2419 1.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8024 1.5382 -0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7434 -2.7397 -1.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1681 -2.1423 -0.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2080 2.4135 -1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9280 -1.0652 -1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1044 1.2665 3.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2241 0.8252 1.1162 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1669 1.4185 0.1658 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4806 0.3205 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6765 2.5976 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 -0.9912 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5790 1.1665 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6605 0.1415 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7372 0.7012 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6983 -1.4566 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7966 -0.6104 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 -1.1545 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6035 1.1439 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0057 0.1277 3.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4404 -1.4480 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9651 0.8502 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3837 -0.4456 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5535 -1.0863 3.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8036 -0.7518 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6587 2.8627 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5775 -3.5378 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6799 -3.4390 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2358 3.3783 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7989 0.1456 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2464 -0.2162 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5462 1.6132 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6473 1.7875 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4433 2.2757 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 3.0819 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1107 3.3631 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6587 -1.6077 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4770 2.1752 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 -2.4379 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7174 1.6023 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3102 -1.5501 3.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0229 -0.7914 4.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2510 -1.7928 3.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0686 -1.8032 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5799 -0.3429 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5988 3.3878 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5191 2.8647 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8705 3.4140 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7909 -4.5268 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7181 -3.1398 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3609 -3.6850 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2445 -3.4418 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8172 -4.0973 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2540 -3.8522 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8413 3.1333 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 3.5341 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7401 4.3310 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5916 1.2037 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8045 0.3001 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6530 0.0903 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4112 -1.2921 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 27 1 0 0 0 0
4 17 1 0 0 0 0
4 28 1 0 0 0 0
5 19 1 0 0 0 0
5 29 1 0 0 0 0
6 20 1 0 0 0 0
6 30 1 0 0 0 0
7 18 1 0 0 0 0
7 46 1 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
14 39 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 31 2 0 0 0 0
26 45 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(4-hydroxy-3,5-dimethoxyphenyl)propyl] acetate
4.2 InChl
InChI=1S/C24H30O8/c1-8-9-16-10-20(29-6)24(21(11-16)30-7)31-14(2)23(32-15(3)25)17-12-18(27-4)22(26)19(13-17)28-5/h8-14,23,26H,1-7H3/b9-8+/t14-,23-/m1/s1
4.3 InChlKey
HLYFNJXUVYHODL-JXYMISIXSA-N
4.4 Canonical SMILES
CC=CC1=CC(=C(C(=C1)OC)OC(C)C(C2=CC(=C(C(=C2)OC)O)OC)OC(=O)C)OC
4.5 lsomeric SMILES
C/C=C/C1=CC(=C(C(=C1)OC)O[C@H](C)[C@H](C2=CC(=C(C(=C2)OC)O)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
