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
-3.4390 -5.1718 -0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9712 3.6854 -2.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4121 -1.6388 -2.7457 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1600 0.1098 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5112 1.1476 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6950 0.3786 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0459 0.8797 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5202 -1.3772 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9516 1.1163 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8141 0.2935 2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3157 0.3748 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0339 0.9453 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0142 0.0624 2.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 1.1958 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3846 0.3129 2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2079 0.7506 2.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7399 2.6973 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 -2.2016 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0682 0.7619 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8329 -1.6763 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4332 2.2319 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2371 -0.9822 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0355 1.1162 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7962 -3.5074 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7631 1.6460 -2.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 -2.9821 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1284 3.1160 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9545 -1.6710 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7529 0.4274 -1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1308 -3.8978 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2934 2.8231 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7123 -0.9663 -1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9100 0.3483 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4370 1.1770 2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5886 -0.5676 3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5286 1.1959 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4496 -0.4034 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8313 1.6314 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8892 0.0439 3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2838 0.9656 2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1037 -0.3148 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 1.3182 3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3807 3.1280 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7941 2.9721 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 3.2075 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4304 -1.9516 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6383 -0.1274 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6389 -0.9822 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2954 2.5316 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 -1.5417 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1032 2.1946 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9989 -4.2161 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8781 1.4101 -3.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1931 -3.2739 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 4.0365 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9134 -2.7568 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3411 0.9812 -2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4066 -5.2669 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9892 3.3248 -3.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2698 -2.5936 -2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 58 1 0 0 0 0
2 31 1 0 0 0 0
2 59 1 0 0 0 0
3 32 1 0 0 0 0
3 60 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 18 2 0 0 0 0
8 20 1 0 0 0 0
9 19 2 0 0 0 0
9 21 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 22 2 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
20 26 2 0 0 0 0
20 48 1 0 0 0 0
21 27 2 0 0 0 0
21 49 1 0 0 0 0
22 28 1 0 0 0 0
22 50 1 0 0 0 0
23 29 2 0 0 0 0
23 51 1 0 0 0 0
24 30 2 0 0 0 0
24 52 1 0 0 0 0
25 31 2 0 0 0 0
25 53 1 0 0 0 0
26 30 1 0 0 0 0
26 54 1 0 0 0 0
27 31 1 0 0 0 0
27 55 1 0 0 0 0
28 32 2 0 0 0 0
28 56 1 0 0 0 0
29 32 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[4-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]propan-2-yl]phenol
4.2 InChl
InChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3
4.3 InChlKey
WXYSZTISEJBRHW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)C(C)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=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
