3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-0.1006 -0.0279 -2.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5664 -2.8501 0.8248 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7532 -2.6139 0.5111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1054 2.1115 -1.9301 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0184 0.2534 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0288 1.6122 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 0.7151 -1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2213 -0.5675 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2434 -0.5048 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 2.6384 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0124 1.9193 1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1050 3.9751 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1503 -1.5438 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4865 -1.6919 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4154 -0.3571 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 -0.0256 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 3.2653 2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0831 4.2848 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 -2.3107 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6663 -2.4006 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5400 -1.1241 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3587 -0.7343 0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4695 -2.1010 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6024 -1.9219 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1452 2.6790 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0010 1.1439 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1440 4.7591 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2548 -1.7206 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7726 -2.0931 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5241 0.4082 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1063 0.9010 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0287 3.5274 3.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1041 5.3238 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2096 -3.0634 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8435 -3.3254 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 -0.9528 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0897 -0.3529 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3382 -3.4756 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7558 -3.4087 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 23 1 0 0 0 0
2 38 1 0 0 0 0
3 24 1 0 0 0 0
3 39 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 25 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
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
10 12 2 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
12 18 1 0 0 0 0
12 27 1 0 0 0 0
13 19 1 0 0 0 0
13 28 1 0 0 0 0
14 20 1 0 0 0 0
14 29 1 0 0 0 0
15 21 2 0 0 0 0
15 30 1 0 0 0 0
16 22 2 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 23 2 0 0 0 0
19 34 1 0 0 0 0
20 24 2 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,3-bis(4-hydroxyphenyl)-1H-indol-2-one
4.2 InChl
InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)
4.3 InChlKey
SJDACOMXKWHBOW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C(=O)N2)(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
