3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
0.1551 2.4853 0.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0441 2.6941 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7619 -2.2471 -2.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4955 -1.9620 1.4785 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1269 -0.0471 1.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 -3.4915 -0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1704 2.1569 -0.8220 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7906 2.8323 -0.7084 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1561 0.6483 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8441 4.3505 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8389 0.0250 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4597 -0.1188 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0311 1.8091 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 -1.5092 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8252 -1.3654 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1285 -2.1325 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 0.5400 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1066 2.3996 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3846 -0.1386 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4601 0.4519 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3211 1.7210 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7264 -0.2560 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6066 -2.5299 -2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1820 -1.1053 2.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3518 -1.3456 2.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9032 -1.5891 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2243 -2.2758 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 2.4033 -1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1937 2.4807 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3377 4.7886 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1633 4.7777 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3738 4.6714 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 0.6443 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9310 0.3591 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 3.6033 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0243 3.3909 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5270 -1.1125 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1487 2.1977 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 -3.8581 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5958 0.3591 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0007 -3.1611 -2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1880 -1.6030 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7038 -3.0667 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6596 -1.7484 3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4886 -0.4536 2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9842 -0.5473 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5801 -1.6592 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5696 -2.0821 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1169 -1.3272 2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0668 -2.2540 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4607 -2.8018 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0371 -1.5738 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1874 -3.0093 -0.6756 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 35 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 17 1 0 0 0 0
5 25 1 0 0 0 0
6 16 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 34 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 38 1 0 0 0 0
22 26 2 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 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 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
4. 国际命名与标识
4.1 IUPAC Name
4-[(1S,2S)-1-hydroxy-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-2,6-dimethoxyphenol
4.2 InChl
InChI=1S/C21H26O6/c1-6-7-14-8-9-16(17(10-14)24-3)27-13(2)20(22)15-11-18(25-4)21(23)19(12-15)26-5/h6-13,20,22-23H,1-5H3/b7-6+/t13-,20+/m0/s1
4.3 InChlKey
DIEIEAKVQCTJFH-RVZKHINXSA-N
4.4 Canonical SMILES
C/C=C/C1=CC(=C(C=C1)O[C@@H](C)[C@H](C2=CC(=C(C(=C2)OC)O)OC)O)OC
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
