3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-0.0526 -0.3014 1.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 0.3416 -1.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1676 -0.6687 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 0.7339 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5068 -1.4338 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0001 -1.6531 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 1.3141 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0431 1.8141 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0228 -2.0647 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0456 -2.2191 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5558 2.3704 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9610 2.9022 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0912 -1.4319 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9029 -1.8869 1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 0.8009 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0121 1.5692 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2266 -2.7530 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0916 -3.1013 -1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8109 2.9133 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9678 3.8594 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2951 -2.1200 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9490 -2.7692 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8258 1.3436 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0191 2.5262 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8627 -2.7806 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 -3.3764 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 2.3999 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9969 3.6713 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0300 0.6563 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6279 0.8020 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5415 -2.0741 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3296 -2.0418 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7081 2.7857 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1678 3.0551 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7168 -0.9571 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 -1.4344 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5209 0.0143 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0859 0.7366 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6668 -3.2709 2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 -3.5751 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9057 3.7315 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9508 4.7507 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7906 -2.1441 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6915 -2.9823 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7085 0.9508 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8167 2.3849 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7992 -3.3175 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8580 -4.0629 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9229 2.8230 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7799 4.4172 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 29 1 0 0 0 0
2 4 1 0 0 0 0
2 30 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 2 0 0 0 0
5 13 1 0 0 0 0
6 10 2 0 0 0 0
6 14 1 0 0 0 0
7 11 2 0 0 0 0
7 15 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 31 1 0 0 0 0
10 18 1 0 0 0 0
10 32 1 0 0 0 0
11 19 1 0 0 0 0
11 33 1 0 0 0 0
12 20 1 0 0 0 0
12 34 1 0 0 0 0
13 21 2 0 0 0 0
13 35 1 0 0 0 0
14 22 2 0 0 0 0
14 36 1 0 0 0 0
15 23 2 0 0 0 0
15 37 1 0 0 0 0
16 24 2 0 0 0 0
16 38 1 0 0 0 0
17 25 2 0 0 0 0
17 39 1 0 0 0 0
18 26 2 0 0 0 0
18 40 1 0 0 0 0
19 27 2 0 0 0 0
19 41 1 0 0 0 0
20 28 2 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
23 27 1 0 0 0 0
23 45 1 0 0 0 0
24 28 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,1,2,2-tetraphenylethane-1,2-diol
4.2 InChl
InChI=1S/C26H22O2/c27-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)26(28,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,27-28H
4.3 InChlKey
MFEWNFVBWPABCX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 海藻 |
seaweed |
Sargassum |
7. 相关靶点
8. 相关疾病
