3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 0 0 0 0 0 0999 V2000
-5.1297 -5.2116 -2.3140 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2570 -3.6756 2.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1901 -0.4156 -2.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7861 5.1085 1.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4570 -3.7165 0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1532 0.6293 -0.9964 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0342 2.4320 1.3628 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8545 5.2072 0.3144 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 2.4364 0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4923 -1.8582 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3715 -1.4045 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6670 -0.8313 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0631 -3.2292 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1286 -2.0628 3.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8488 -5.1239 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4177 -3.0462 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1057 -1.1915 1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5882 -1.1928 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0222 -5.8641 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6180 -3.8781 -2.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2735 -0.5557 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0566 -0.7671 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5394 -0.7685 -1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2231 -3.1105 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9151 -1.6743 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1560 -0.1018 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0759 1.8688 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9830 1.1576 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0857 2.3874 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9462 -0.7411 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 -1.2437 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0701 3.1471 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3301 1.0531 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6537 0.6224 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2989 0.1202 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7283 0.9651 -2.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9844 3.0725 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3404 2.1948 -2.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9486 4.4781 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3560 2.0719 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 1.4837 -3.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 4.5797 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6719 6.6487 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3245 0.1544 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0960 -0.7082 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4796 -1.1498 2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4766 -3.1692 0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2792 -3.9958 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8681 -3.5775 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3530 -2.8272 3.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7789 -1.1307 3.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0016 -2.3948 3.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9090 -5.1397 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7482 -5.6011 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4591 -2.9622 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0024 -2.0389 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8802 -1.3486 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5640 -1.3495 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3916 -6.8877 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9664 -5.9183 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5563 -3.9118 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6930 -3.4404 -3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0803 -0.6508 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7299 -0.6039 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3003 0.8471 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9810 -1.0661 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 -1.9634 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4664 1.3395 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2509 0.3989 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3735 0.4290 -3.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2413 2.5914 -3.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7640 3.0044 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1430 5.0350 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5550 2.5673 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2546 2.6853 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5040 1.1057 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3670 1.3344 -4.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4578 7.1070 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7017 6.8575 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7039 7.0804 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 24 2 0 0 0 0
3 26 2 0 0 0 0
4 42 2 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
6 26 1 0 0 0 0
6 28 1 0 0 0 0
6 65 1 0 0 0 0
7 33 1 0 0 0 0
7 37 1 0 0 0 0
7 72 1 0 0 0 0
8 39 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 32 1 0 0 0 0
9 37 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 19 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 20 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 22 1 0 0 0 0
17 57 1 0 0 0 0
18 23 2 0 0 0 0
18 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 26 1 0 0 0 0
22 63 1 0 0 0 0
23 64 1 0 0 0 0
24 25 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
27 40 1 0 0 0 0
28 36 2 0 0 0 0
29 32 1 0 0 0 0
29 38 1 0 0 0 0
30 34 1 0 0 0 0
30 66 1 0 0 0 0
31 35 2 0 0 0 0
31 67 1 0 0 0 0
32 39 2 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
36 41 1 0 0 0 0
36 70 1 0 0 0 0
37 42 1 0 0 0 0
38 41 2 0 0 0 0
38 71 1 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
41 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
4.2 InChl
InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-13-25(14-10-23)34(2,3)4)29-21-38(5)33(42)30(36-29)35-26-15-11-24(12-16-26)32(41)39-17-19-43-20-18-39/h6-16,21H,17-20H2,1-5H3,(H,35,36)(H,37,40)
4.3 InChlKey
JIFCFQDXHMUPGP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C(C)(C)C)C3=CN(C(=O)C(=N3)NC4=CC=C(C=C4)C(=O)N5CCOCC5)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
