3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
-0.1348 -0.5398 -3.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 -2.0399 3.4267 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0048 3.4790 2.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 0.1009 -1.2922 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3015 -0.3161 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1527 -1.5195 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 -0.7864 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3119 0.7196 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 -1.6567 -1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2736 -0.6399 -2.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 1.1120 -1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8762 -2.4211 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8480 -2.6498 -2.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 0.0747 1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5840 0.7409 1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 -2.0672 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9412 1.6223 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5945 -3.4345 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5834 -3.5453 -1.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2041 1.0098 -2.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 2.1949 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4085 -0.3470 2.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4897 1.6688 2.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4282 -2.4891 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8468 2.5505 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9389 -1.6290 2.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1210 2.5738 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 1.9891 -2.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3267 3.1741 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2445 3.0712 -1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8957 -2.3462 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8265 -2.7426 -3.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0081 1.0881 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1561 0.0193 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0436 -2.7586 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7677 1.6258 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1688 -4.1442 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1471 -4.3402 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2048 0.1664 -3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6525 2.3418 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8016 0.3344 3.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 1.6690 3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8424 -3.4863 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3383 3.2506 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9024 1.9059 -3.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3724 4.0193 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0073 3.8333 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1823 -1.3192 4.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0727 3.3530 3.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 26 1 0 0 0 0
2 48 1 0 0 0 0
3 27 1 0 0 0 0
3 49 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 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 12 2 0 0 0 0
7 14 2 0 0 0 0
7 16 1 0 0 0 0
8 15 2 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
11 20 2 0 0 0 0
11 21 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
14 22 1 0 0 0 0
14 33 1 0 0 0 0
15 23 1 0 0 0 0
15 34 1 0 0 0 0
16 24 2 0 0 0 0
16 35 1 0 0 0 0
17 25 2 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 28 1 0 0 0 0
20 39 1 0 0 0 0
21 29 2 0 0 0 0
21 40 1 0 0 0 0
22 26 2 0 0 0 0
22 41 1 0 0 0 0
23 27 2 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
28 30 2 0 0 0 0
28 45 1 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,3-bis(4-hydroxyphenyl)-2-phenylisoindol-1-one
4.2 InChl
InChI=1S/C26H19NO3/c28-21-14-10-18(11-15-21)26(19-12-16-22(29)17-13-19)24-9-5-4-8-23(24)25(30)27(26)20-6-2-1-3-7-20/h1-17,28-29H
4.3 InChlKey
YBLBHSSRHHJKEK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C2(C4=CC=C(C=C4)O)C5=CC=C(C=C5)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
