3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 99 0 1 0 0 0 0 0999 V2000
-0.9086 5.6361 -0.6362 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10.6545 1.9218 0.8141 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2085 -1.8198 -3.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5161 0.3273 1.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6252 -0.2232 -0.7145 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6638 0.1492 0.0226 N 0 0 1 0 0 0 0 0 0 0 0 0
2.3163 -3.6391 0.8195 N 0 0 3 0 0 0 0 0 0 0 0 0
9.0388 2.4366 -0.7677 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3187 -1.0000 -1.0311 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7842 -0.8043 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1156 -2.0352 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1976 -1.7823 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6736 -0.0684 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 -2.7641 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7048 -1.0495 2.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1916 -3.0362 1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8802 1.2133 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6062 0.7307 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8186 2.0415 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5412 1.7259 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1635 -2.9819 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 -4.9693 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8466 3.4620 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8392 -1.7165 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3425 -3.5955 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 -1.6781 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9811 -0.0128 -0.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3059 -1.0645 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8026 -2.9436 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4911 -0.0857 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0515 -0.3783 -1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8070 -1.2218 -2.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1474 -0.5940 -2.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4574 1.4168 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3321 0.1462 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4436 -0.4113 -1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7177 0.0964 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2734 -0.1796 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4797 2.2697 0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 1.8688 -1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0016 3.5748 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4789 3.1739 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5013 4.0269 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3939 1.5980 2.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7260 2.3280 2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9432 1.3962 3.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2608 -1.4853 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3654 -1.4065 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5544 -1.4410 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0049 -2.3464 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6594 -1.2599 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0435 0.5450 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0788 0.5863 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8077 -3.4036 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7890 -3.4179 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 -1.5998 2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8987 -0.4873 2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6235 -2.5757 2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7937 -3.8026 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4372 1.9009 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0831 0.8390 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2349 -0.0623 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1141 1.2565 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3035 2.9466 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1248 1.4723 -2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5765 -5.3503 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8045 -4.9428 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8643 -5.6930 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1921 3.0800 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7148 3.7285 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2330 4.3540 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4396 -1.1856 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5425 -4.5828 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7653 -0.3597 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 -0.0767 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4388 -3.4781 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 0.3597 -3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6396 -1.2681 -3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8940 0.3555 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8821 -0.6190 -2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8612 1.9305 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9114 1.2410 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0237 4.2278 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0896 3.5123 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6494 2.2270 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0240 2.4663 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6730 3.3097 2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5203 1.7449 2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9808 0.8764 3.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8424 2.3523 4.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6583 0.7725 4.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3349 -1.3560 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0985 -1.8448 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8859 -2.2186 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 43 1 0 0 0 0
2 20 2 0 0 0 0
3 32 2 0 0 0 0
4 37 1 0 0 0 0
4 44 1 0 0 0 0
5 38 1 0 0 0 0
5 47 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 48 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 49 1 0 0 0 0
12 14 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
13 15 1 0 0 0 0
13 52 1 0 0 0 0
13 53 1 0 0 0 0
14 54 1 0 0 0 0
14 55 1 0 0 0 0
15 56 1 0 0 0 0
15 57 1 0 0 0 0
16 58 1 0 0 0 0
16 59 1 0 0 0 0
17 19 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
18 20 1 0 0 0 0
18 62 1 0 0 0 0
18 63 1 0 0 0 0
19 64 1 0 0 0 0
19 65 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 66 1 0 0 0 0
22 67 1 0 0 0 0
22 68 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
23 71 1 0 0 0 0
24 28 1 0 0 0 0
24 72 1 0 0 0 0
25 29 2 0 0 0 0
25 73 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 34 1 0 0 0 0
27 74 1 0 0 0 0
28 75 1 0 0 0 0
29 76 1 0 0 0 0
30 31 1 0 0 0 0
30 35 2 0 0 0 0
31 33 1 0 0 0 0
31 36 2 0 0 0 0
32 33 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 39 2 0 0 0 0
34 40 1 0 0 0 0
35 37 1 0 0 0 0
35 79 1 0 0 0 0
36 38 1 0 0 0 0
36 80 1 0 0 0 0
37 38 2 0 0 0 0
39 41 1 0 0 0 0
39 81 1 0 0 0 0
40 42 2 0 0 0 0
40 82 1 0 0 0 0
41 43 2 0 0 0 0
41 83 1 0 0 0 0
42 43 1 0 0 0 0
42 84 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
44 85 1 0 0 0 0
45 86 1 0 0 0 0
45 87 1 0 0 0 0
45 88 1 0 0 0 0
46 89 1 0 0 0 0
46 90 1 0 0 0 0
46 91 1 0 0 0 0
47 92 1 0 0 0 0
47 93 1 0 0 0 0
47 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
4.2 InChl
InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3
4.3 InChlKey
CLRSLRWKONPSRQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC1=C(C=C2CC(=O)N(C(C2=C1)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)N(C)CC5CCC(CC5)N6CCN(C(=O)C6)C)OC
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
