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
-0.9090 5.6360 -0.6370 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10.6542 1.9227 0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2088 -1.8203 -3.2337 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5160 0.3283 1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6255 -0.2248 -0.7138 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6641 0.1491 0.0226 N 0 0 1 0 0 0 0 0 0 0 0 0
2.3163 -3.6389 0.8199 N 0 0 3 0 0 0 0 0 0 0 0 0
9.0391 2.4364 -0.7682 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 -1.0003 -1.0308 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7844 -0.8042 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 -2.0350 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6738 -0.0681 1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1979 -1.7824 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7049 -1.0490 2.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2295 -2.7640 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1916 -3.0357 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8806 1.2127 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6061 0.7313 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8192 2.0407 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5412 1.7262 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1634 -2.9818 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6492 -4.9691 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8470 3.4615 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3425 -3.5955 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8392 -1.7164 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1271 -1.6783 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9814 -0.0129 -0.1281 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8027 -2.9438 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3060 -1.0645 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4913 -0.0859 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0517 -0.3787 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8072 -1.2223 -2.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1477 -0.5945 -2.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4577 1.4165 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3323 0.1461 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4439 -0.4119 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7179 0.0963 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2736 -0.1800 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4798 2.2697 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9573 1.8686 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0019 3.5748 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4793 3.1737 -1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 4.0267 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3935 1.5996 2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9425 1.3993 3.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7255 2.3298 2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2597 -1.4875 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3656 -1.4062 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5546 -1.4409 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0438 0.5452 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0789 0.5867 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6598 -1.2602 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0053 -2.3466 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 -1.5991 2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8988 -0.4867 2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8079 -3.4037 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7890 -3.4178 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7936 -3.8021 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6235 -2.5750 2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4373 1.9006 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0838 0.8380 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2347 -0.0615 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1135 1.2575 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3042 2.9455 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1260 1.4710 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5767 -5.3499 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8047 -4.9428 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8645 -5.6928 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2333 4.3533 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7148 3.7286 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1931 3.0790 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5425 -4.5829 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4396 -1.1854 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7654 -0.3597 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 -3.4785 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5030 -0.0767 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9715 0.3592 -3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6400 -1.2688 -3.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8942 0.3556 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8824 -0.6199 -2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8612 1.9306 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9119 1.2407 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0240 4.2279 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 3.5120 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6490 2.2281 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9801 0.8795 3.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8415 2.3560 4.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6575 0.7763 4.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0238 2.4669 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6723 3.3119 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5198 1.7472 2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8846 -2.2202 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0967 -1.8473 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3340 -1.3592 -0.6773 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
(1S)-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/t26?,31?,38-/m0/s1
4.3 InChlKey
CLRSLRWKONPSRQ-CPOWQTMSSA-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
CC(C)OC1=C(C=C2CC(=O)N([C@H](C2=C1)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)N(C)CC5CCC(CC5)N6CCN(C(=O)C6)C)OC
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
