3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
0.0246 0.0551 -1.7839 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8076 2.4106 -1.7071 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1237 -1.6521 -1.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 -0.3746 -1.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3976 3.1625 1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4665 -5.4907 0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1095 2.0354 1.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0096 0.0504 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1540 0.8826 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1330 -1.4674 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4127 0.5881 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5121 2.0271 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1911 -2.2211 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5466 0.3406 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8861 0.5044 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8129 -2.0659 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 1.3220 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6021 2.7933 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 -3.5732 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7888 0.8270 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9759 1.2707 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7006 -3.4179 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7638 1.8081 1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3340 2.4152 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 -4.1716 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8975 1.5606 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2431 3.5931 -2.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1710 -2.4960 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6666 -0.5801 -2.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7084 4.3200 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5726 -6.2019 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2270 1.7457 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6252 -0.3618 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6455 -1.5361 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6660 1.5236 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8895 0.0743 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8832 3.6796 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 -4.1605 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6689 0.6381 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5388 0.9750 2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4373 -3.8783 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8431 2.3764 2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2499 3.4772 -2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1473 4.4785 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5693 3.7455 -3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7877 -3.3000 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7961 -2.8667 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 -1.8771 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 0.3642 -2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3874 -1.1769 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4074 -1.1663 -3.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5806 4.7918 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9998 4.0563 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8981 5.0565 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5006 -7.2348 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5212 -6.2415 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5287 -5.8090 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1062 2.1994 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1226 2.2086 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4207 0.6692 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 36 1 0 0 0 0
2 12 1 0 0 0 0
2 27 1 0 0 0 0
3 13 1 0 0 0 0
3 28 1 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 24 1 0 0 0 0
5 30 1 0 0 0 0
6 25 1 0 0 0 0
6 31 1 0 0 0 0
7 26 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
15 33 1 0 0 0 0
16 22 2 0 0 0 0
16 34 1 0 0 0 0
17 23 2 0 0 0 0
17 35 1 0 0 0 0
18 24 2 0 0 0 0
18 37 1 0 0 0 0
19 25 2 0 0 0 0
19 38 1 0 0 0 0
20 26 2 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 26 1 0 0 0 0
23 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tris(2,4-dimethoxyphenyl)methanol
4.2 InChl
InChI=1S/C25H28O7/c1-27-16-7-10-19(22(13-16)30-4)25(26,20-11-8-17(28-2)14-23(20)31-5)21-12-9-18(29-3)15-24(21)32-6/h7-15,26H,1-6H3
4.3 InChlKey
SBBUIJKOSQBPNN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C(C2=C(C=C(C=C2)OC)OC)(C3=C(C=C(C=C3)OC)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
