3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
0.0339 -0.1018 -2.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6736 -4.8240 0.6818 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2710 4.4794 0.3689 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0296 0.0842 -1.7472 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0752 -0.0060 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3802 0.1049 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4664 0.1530 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6388 -0.0192 -1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6518 -1.2803 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 1.1801 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 0.1435 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7740 0.2481 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 -1.3032 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9659 1.3167 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2882 -2.4473 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4795 2.1513 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9096 0.2397 2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9902 0.2923 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9223 0.2996 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 -2.4944 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7930 2.4258 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9675 -3.6385 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3066 3.2605 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0101 -3.6621 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4634 3.3977 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6490 0.1000 -2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7733 0.0805 2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9902 -0.4302 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2523 0.5722 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 -2.4822 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4116 2.1614 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0995 0.2682 3.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9985 0.3653 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8787 0.3903 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8306 1.1641 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9622 -0.6141 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1785 -2.5018 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6923 2.5201 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 -4.5463 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0411 4.0201 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 -4.6570 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0240 4.4117 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 24 1 0 0 0 0
2 41 1 0 0 0 0
3 25 1 0 0 0 0
3 42 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 12 2 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
13 28 1 0 0 0 0
14 21 1 0 0 0 0
14 29 1 0 0 0 0
15 22 2 0 0 0 0
15 30 1 0 0 0 0
16 23 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 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 25 2 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one
4.2 InChl
InChI=1S/C21H17NO3/c1-13-3-2-4-18-19(13)22-20(25)21(18,14-5-9-16(23)10-6-14)15-7-11-17(24)12-8-15/h2-12,23-24H,1H3,(H,22,25)
4.3 InChlKey
FABLAHMQSQFDHR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=CC=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
