3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-0.1011 0.9826 1.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0300 3.0193 2.7655 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1429 -1.5763 -0.8883 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0766 -3.5733 0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0394 0.4348 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4803 1.6680 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3573 -0.1102 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 -0.6464 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5073 2.7543 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1208 2.3273 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8633 1.8346 -1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9289 -1.0946 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3724 -1.3767 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0622 0.3764 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 -0.9039 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 4.0247 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1996 -1.5901 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3616 -2.3600 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2465 3.1065 -2.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2538 4.1957 -1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 -0.1189 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8651 -1.8870 1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9017 -1.1022 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1080 -2.6152 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 -2.6409 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6098 -3.1285 -2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8588 1.0106 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3841 -1.4745 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7828 -1.1963 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6732 1.1431 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7189 -0.3583 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8977 4.8603 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5412 3.2534 -3.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8756 0.2658 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 -2.0755 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5558 5.1765 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1189 -2.9135 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7233 -2.2829 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9917 -3.5543 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6411 -2.9821 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4345 -4.1964 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9490 -2.8097 -2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4217 -2.2531 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 -3.6077 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 23 1 0 0 0 0
3 43 1 0 0 0 0
4 24 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 12 2 0 0 0 0
7 14 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
11 19 1 0 0 0 0
11 27 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
13 18 1 0 0 0 0
13 29 1 0 0 0 0
14 21 2 0 0 0 0
14 30 1 0 0 0 0
15 22 2 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 23 2 0 0 0 0
17 25 1 0 0 0 0
18 24 2 0 0 0 0
18 26 1 0 0 0 0
19 20 2 0 0 0 0
19 33 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 24 1 0 0 0 0
22 35 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,3-bis(4-hydroxy-3-methylphenyl)-2-benzofuran-1-one
4.2 InChl
InChI=1S/C22H18O4/c1-13-11-15(7-9-19(13)23)22(16-8-10-20(24)14(2)12-16)18-6-4-3-5-17(18)21(25)26-22/h3-12,23-24H,1-2H3
4.3 InChlKey
CPBJMKMKNCRKQB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4)O)C)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
