3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
-3.8003 0.5539 2.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5044 3.9795 2.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0299 -1.9568 -3.6405 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8111 3.0108 -4.2674 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2737 -1.2077 2.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5628 0.0440 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2504 0.4639 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1119 1.7845 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9732 -1.3692 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5149 2.2572 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5132 0.9446 1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 2.6853 1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1509 2.2653 2.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7889 -1.5284 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 2.4602 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7531 -0.4881 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0527 -2.1165 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2782 -1.0847 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 3.3168 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9510 1.7890 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5181 -1.2969 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4977 -2.2503 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8055 -2.2610 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0309 -1.2291 -2.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4125 3.5023 -2.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 1.9744 -2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2946 -1.8173 -2.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 2.8312 -2.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7027 1.5423 2.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8369 -2.1754 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0781 -3.2498 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7565 -3.1000 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9977 -4.1744 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3370 -4.0996 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5469 -1.7337 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 -2.0691 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 1.5586 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 3.2041 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8453 3.0096 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8449 -0.5228 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4642 -2.4662 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2971 -0.6281 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2481 3.8574 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5606 1.1196 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4329 -1.2417 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 4.4549 2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7895 -2.7193 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6215 -0.8800 -3.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8065 4.1737 -2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1187 1.4484 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6782 1.0576 2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8380 2.3597 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 1.8988 3.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0381 -3.3294 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8031 -3.0540 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6709 -4.9533 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0528 -4.8197 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5241 -1.5962 -4.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1753 3.6342 -4.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 -1.3172 2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 29 1 0 0 0 0
2 12 1 0 0 0 0
2 46 1 0 0 0 0
3 27 1 0 0 0 0
3 58 1 0 0 0 0
4 28 1 0 0 0 0
4 59 1 0 0 0 0
5 30 1 0 0 0 0
5 60 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 8 2 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
13 39 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 2 3 0 0 0
16 40 1 0 0 0 0
17 23 1 0 0 0 0
17 41 1 0 0 0 0
18 24 2 0 0 0 0
18 42 1 0 0 0 0
19 25 1 0 0 0 0
19 43 1 0 0 0 0
20 26 2 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
22 30 1 0 0 0 0
22 31 2 0 0 0 0
23 27 2 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
31 33 1 0 0 0 0
31 54 1 0 0 0 0
32 34 1 0 0 0 0
32 55 1 0 0 0 0
33 34 2 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(2-hydroxyphenyl)ethenyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol
4.2 InChl
InChI=1S/C29H26O5/c1-34-29-18-28(33)25(16-19-6-11-22(30)12-7-19)24(15-10-21-4-2-3-5-27(21)32)26(29)17-20-8-13-23(31)14-9-20/h2-15,18,30-33H,16-17H2,1H3
4.3 InChlKey
QRJBRNQSEBZUJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)C=CC3=CC=CC=C3O)CC4=CC=C(C=C4)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
7. 相关靶点
8. 相关疾病
