3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 95 0 1 0 0 0 0 0999 V2000
-6.7870 0.4949 0.9884 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8283 -1.2370 3.4591 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7589 -1.9153 -2.3522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 -4.3926 0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2972 3.1545 2.5394 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4554 3.8376 2.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8472 -0.0203 -0.7629 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9109 0.1934 -1.3317 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1161 0.4930 -2.9672 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0386 3.9050 0.4032 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6282 3.6436 1.6560 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2201 1.2792 -0.5718 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1521 -1.0690 -1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2840 1.0811 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1384 -0.3785 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0313 -2.1316 -1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2807 -1.7140 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2376 -0.9910 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 -3.4802 -1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1948 0.3471 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4889 2.1971 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2633 0.4685 -1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5225 -2.3526 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 -4.5923 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 1.7226 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 1.2114 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4165 -0.3075 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5801 -1.6375 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 0.0397 -2.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4039 1.2114 -1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 2.7885 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6342 2.3089 1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1483 -4.4015 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2756 1.8858 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5845 1.8549 -1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0334 0.2424 -4.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 2.5338 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7640 2.8558 -1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2339 1.6293 2.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5850 2.5173 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1585 5.2789 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4820 3.2319 1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0658 -3.6583 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 -3.4934 2.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2127 -3.0764 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6234 -2.7464 2.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0649 -2.3292 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7703 -2.1643 2.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2678 -2.5954 4.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2818 -1.7233 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5952 1.7231 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7378 2.0748 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4497 0.6223 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 -3.5872 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4004 -3.6644 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7131 2.0854 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 3.2469 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4274 1.9716 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6917 -3.3781 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6941 -5.5427 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0314 -4.6873 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 -2.1412 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4178 -0.5352 -3.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4625 -3.4796 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3311 -5.2450 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 1.8617 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4718 1.8454 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3410 1.2036 -4.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8950 -0.3034 -3.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5367 -0.3550 -4.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7419 1.8775 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7997 3.2109 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1541 3.5434 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4435 0.8972 2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 2.3352 3.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0872 1.1025 3.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4972 3.0209 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1460 5.4230 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0457 5.9422 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3703 5.4782 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0995 -3.9630 2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4424 -3.2247 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 3.6280 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0510 -3.0214 5.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 -1.5396 4.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3350 -3.1132 4.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4122 -0.6819 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1706 -2.2869 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2364 -1.7516 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 48 1 0 0 0 0
3 18 2 0 0 0 0
4 33 1 0 0 0 0
4 43 1 0 0 0 0
5 42 1 0 0 0 0
5 83 1 0 0 0 0
6 42 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 41 1 0 0 0 0
11 32 2 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 51 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
17 23 1 0 0 0 0
19 24 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 25 1 0 0 0 0
20 27 2 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 26 1 0 0 0 0
22 29 2 0 0 0 0
23 28 2 0 0 0 0
23 59 1 0 0 0 0
24 33 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 31 2 0 0 0 0
25 32 1 0 0 0 0
26 30 2 0 0 0 0
26 34 1 0 0 0 0
27 28 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
30 35 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 37 2 0 0 0 0
34 66 1 0 0 0 0
35 40 2 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 40 1 0 0 0 0
37 42 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
40 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
44 46 1 0 0 0 0
44 81 1 0 0 0 0
45 47 2 0 0 0 0
45 82 1 0 0 0 0
46 48 2 0 0 0 0
46 49 1 0 0 0 0
47 48 1 0 0 0 0
47 50 1 0 0 0 0
49 84 1 0 0 0 0
49 85 1 0 0 0 0
49 86 1 0 0 0 0
50 87 1 0 0 0 0
50 88 1 0 0 0 0
50 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
4.2 InChl
InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1
4.3 InChlKey
BSAYHBZFNXDOIJ-JOCHJYFZSA-N
4.4 Canonical SMILES
CC1CN(C(=O)C2=C(C3=C(N12)C(=C(C=C3)Cl)C4=C(N(N=C4C)C)C)CCCOC5=CC(=C(C(=C5)C)Cl)C)C6=CN(C7=C6C=C(C=C7)C(=O)O)C
4.5 lsomeric SMILES
C[C@@H]1CN(C(=O)C2=C(C3=C(N12)C(=C(C=C3)Cl)C4=C(N(N=C4C)C)C)CCCOC5=CC(=C(C(=C5)C)Cl)C)C6=CN(C7=C6C=C(C=C7)C(=O)O)C
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
