3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
0.4549 -0.6346 0.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4694 3.1883 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2111 -2.5401 -0.7475 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2475 -1.5639 -0.6456 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0731 1.4306 -0.6198 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4849 0.3507 0.4255 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2212 2.1923 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2200 2.4469 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7473 -0.4208 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4955 1.4656 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 -1.1171 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8005 -0.4367 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4920 -1.2559 1.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4402 1.1782 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 -1.8290 -1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9646 -1.1486 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0756 -1.8447 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6145 -2.2860 1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4941 4.1526 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6992 0.4586 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8223 -0.3413 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7684 0.5785 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0145 -1.0212 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9608 -0.1013 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0838 -0.9011 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8917 0.9416 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 0.8695 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1842 2.4567 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2616 3.1421 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1388 1.9424 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 3.1427 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6209 1.2011 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 -1.1226 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7288 0.1013 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4483 -1.7603 1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 -0.5070 2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2875 1.4882 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0957 -2.3687 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7816 -1.1572 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5910 -1.8170 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6179 -2.7835 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4932 -3.0421 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6452 4.6880 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2021 4.8745 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4331 3.6641 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0090 -0.4782 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6906 1.1985 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1152 -2.9600 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1036 -1.6462 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7866 0.0008 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8773 -1.3671 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 48 1 0 0 0 0
4 25 1 0 0 0 0
4 51 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 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 14 2 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 16 2 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 20 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E,4S,5R)-5-ethoxy-5-(4-hydroxyphenyl)-4-(methoxymethyl)pent-1-enyl]phenol
4.2 InChl
InChI=1S/C21H26O4/c1-3-25-21(17-9-13-20(23)14-10-17)18(15-24-2)6-4-5-16-7-11-19(22)12-8-16/h4-5,7-14,18,21-23H,3,6,15H2,1-2H3/b5-4+/t18-,21-/m0/s1
4.3 InChlKey
OYQQRPCWFXPSTN-MWZYOKOPSA-N
4.4 Canonical SMILES
CCO[C@@H](C1=CC=C(C=C1)O)[C@@H](C/C=C/C2=CC=C(C=C2)O)COC
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
