3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 0 0 0 0 0 0999 V2000
4.6461 -0.4456 0.6321 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5553 3.4681 0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0178 -1.4453 1.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4168 -3.1607 -0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1950 -1.0880 0.3489 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6930 0.0328 1.2772 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8949 -1.4552 -1.3483 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3959 2.0423 0.3980 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5737 -0.4180 -0.4535 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5129 0.3317 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4251 -1.8888 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4628 0.8334 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3760 -1.3873 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2899 -1.5660 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5968 0.5104 2.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8752 -1.0844 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4888 -1.1901 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2286 -2.2187 -2.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4737 1.0125 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4955 0.0266 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 0.6992 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6367 -0.9599 -2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9879 -1.1637 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0127 0.8013 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0582 2.2417 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2172 -0.6766 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5179 -1.3777 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2838 -0.7031 -1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6349 -0.9069 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9133 0.0348 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 1.9928 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9110 -1.3581 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7329 -2.0556 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5120 2.4548 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9187 2.6501 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1595 -2.0894 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3186 3.5744 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0881 3.7697 -1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 4.2318 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2852 -2.0690 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6127 0.9549 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9765 0.4934 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9321 -1.8628 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1831 -2.9369 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9528 0.8074 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7092 1.8810 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2966 -1.9819 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9254 -1.5567 2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2551 -2.6618 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6104 -1.2478 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8665 1.5579 2.1474 H 1 0 0 0 0 0 0 0 0 0 0 0
11.5319 -0.0606 2.3116 H 1 0 0 0 0 0 0 0 0 0 0 0
10.1548 0.4301 3.3217 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4149 -1.5090 -3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4088 -2.8925 -2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1154 -2.8400 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9998 -0.9548 -3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 -1.3953 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0706 2.7737 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6188 -1.9514 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3718 -0.5222 -2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2505 -0.9022 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8188 0.6023 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7372 -3.1399 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6709 1.9508 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3961 2.2991 -2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2799 4.0935 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8001 3.9341 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 4.2815 -2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1771 5.1034 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8519 -1.4404 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1428 -3.0540 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8424 -2.1525 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 25 1 0 0 0 0
2 67 1 0 0 0 0
3 36 1 0 0 0 0
3 40 1 0 0 0 0
4 36 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 21 1 0 0 0 0
8 25 1 0 0 0 0
8 59 1 0 0 0 0
9 24 2 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
11 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
14 16 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
20 21 2 0 0 0 0
20 27 1 0 0 0 0
21 30 1 0 0 0 0
22 28 1 0 0 0 0
22 57 1 0 0 0 0
23 29 2 0 0 0 0
23 58 1 0 0 0 0
24 31 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 33 2 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 32 2 0 0 0 0
30 63 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
32 36 1 0 0 0 0
33 64 1 0 0 0 0
34 37 1 0 0 0 0
34 65 1 0 0 0 0
35 38 2 0 0 0 0
35 66 1 0 0 0 0
37 39 2 0 0 0 0
37 68 1 0 0 0 0
38 39 1 0 0 0 0
38 69 1 0 0 0 0
39 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
M ISO 3 51 2 52 2 53 2
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
4.2 InChl
InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3/i1D3
4.3 InChlKey
CPMDPSXJELVGJG-FIBGUPNXSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O
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
