3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-2.8336 -1.5279 0.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8879 -3.5996 -0.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5884 4.7368 -0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0768 0.2208 -0.6341 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 -1.3347 -0.3681 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8319 -0.1959 0.3770 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1092 -2.9155 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 -2.6798 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 1.1311 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7099 -3.5282 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0626 -3.0327 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6218 -0.0436 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1206 1.7562 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7046 1.7177 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6572 -0.2126 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 2.9678 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3818 2.9292 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 -0.0979 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9284 3.5542 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4388 0.5959 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0580 -0.6843 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7832 0.7032 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4024 -0.5770 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7649 0.1167 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5559 -1.1399 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8618 -0.4487 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 -2.8460 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 -2.8592 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0164 -3.4313 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9094 -4.5965 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6373 -3.0208 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 -2.5929 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9992 -2.4982 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2848 -4.0800 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7887 0.1667 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0280 1.3126 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2891 1.2472 -1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4621 -0.4650 1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2213 3.4501 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4771 3.3756 -2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7120 1.0867 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 -1.2300 2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0605 1.2487 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1577 -1.0387 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5829 4.9960 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6163 -0.2427 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 19 1 0 0 0 0
3 45 1 0 0 0 0
4 24 1 0 0 0 0
4 46 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 2 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 19 2 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-hydroxyphenyl)prop-1-enyl]phenol
4.2 InChl
InChI=1S/C20H22O4/c1-20(2)23-13-19(24-20)18(15-6-10-17(22)11-7-15)12-5-14-3-8-16(21)9-4-14/h3-12,18-19,21-22H,13H2,1-2H3/b12-5+/t18-,19+/m0/s1
4.3 InChlKey
DGNCNVJVRJKHEP-ORFBMEDESA-N
4.4 Canonical SMILES
CC1(OCC(O1)C(C=CC2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C
4.5 lsomeric SMILES
CC1(OC[C@@H](O1)[C@@H](/C=C/C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C
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
