3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
-2.5213 -0.0895 -2.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7704 -2.7258 -0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6393 -1.4702 1.5609 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5100 0.5373 -0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6659 -1.1562 0.7583 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1535 0.3245 -1.1401 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9142 0.9047 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3775 -0.2731 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6675 1.7292 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7991 -0.3442 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2614 -1.5226 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0925 0.8812 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2201 1.3801 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5501 0.7321 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0469 0.6427 -1.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 0.3888 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4255 1.2053 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6758 1.2306 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3286 0.9040 1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5074 -2.3488 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -0.0449 -1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4601 -0.4286 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4221 0.2088 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3514 0.5533 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3698 1.2719 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6338 -1.7534 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5991 -1.1169 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7047 -2.0980 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3737 1.4476 2.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8048 1.0301 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2770 1.5644 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0106 1.4535 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3615 -0.6591 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6358 0.3064 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7865 2.3267 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9783 2.3873 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5350 -0.9284 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8408 -0.0218 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1667 -2.0727 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8992 -2.1826 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1513 1.5350 -2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 -0.2077 -2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1153 -0.5847 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5324 1.1678 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8360 1.3162 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9088 0.7931 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 1.3821 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2271 -3.0011 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4394 -2.9279 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5600 -2.0692 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2067 1.5848 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0494 2.2338 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8359 -3.1333 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8090 0.5951 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9607 2.3311 2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3557 1.5943 2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8166 0.8764 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4317 1.9019 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2833 0.1648 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0699 -2.3458 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6000 -2.4271 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 26 1 0 0 0 0
2 60 1 0 0 0 0
3 27 1 0 0 0 0
3 61 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
18 47 1 0 0 0 0
19 46 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
22 24 1 0 0 0 0
22 26 2 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 51 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
4.2 InChl
InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
4.3 InChlKey
IFRGXKKQHBVPCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=C(C=C1O)O)C(=O)N2CC3=C(C2)C=C(C=C3)CN4CCN(CC4)C
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
