3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
0.2559 -2.3208 1.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6209 -0.2665 2.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -0.5083 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 -0.9644 -0.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4640 0.6560 1.1245 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 4.4621 -0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5039 0.0874 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2228 -0.4431 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4037 -0.1181 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0003 0.1732 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9894 -0.7702 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9772 -1.8464 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6206 -2.0401 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 -0.3318 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7383 1.5388 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4479 -0.1876 -2.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8142 0.4706 2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3738 1.0311 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 1.9501 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4617 -1.2945 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8392 -1.8003 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0697 -0.9415 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9119 -0.8014 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3511 -0.1636 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0912 3.3368 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0552 0.0937 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3025 0.7891 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7981 -1.5146 -2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4585 1.7242 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3774 1.1669 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4194 -1.5185 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2008 0.0467 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3749 0.3594 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6054 -1.1840 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7927 -2.5562 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1492 -3.0006 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5349 2.2600 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0416 -0.5046 -3.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5067 -0.7448 -2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2233 0.8774 -2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5298 0.3725 3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5890 1.5343 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8961 -0.0449 2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 1.3996 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8117 -2.3875 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7832 -2.5238 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7391 -0.1544 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7071 0.1845 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6800 1.1948 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6443 -2.1968 -2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8009 -0.7935 -3.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8830 -2.1008 -2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1045 2.7381 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0730 1.7699 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1031 1.4011 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 24 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
4 47 1 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
5 49 1 0 0 0 0
6 25 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 17 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 13 2 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 44 1 0 0 0 0
19 25 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
23 28 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-cyano-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-pentan-3-ylindole-4-carboxamide
4.2 InChl
InChI=1S/C23H26N4O2/c1-5-17(6-2)27-8-7-18-19(10-16(12-24)11-21(18)27)22(28)25-13-20-14(3)9-15(4)26-23(20)29/h7-11,17H,5-6,13H2,1-4H3,(H,25,28)(H,26,29)
4.3 InChlKey
PFHDWRIVDDIFRP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(CC)N1C=CC2=C(C=C(C=C21)C#N)C(=O)NCC3=C(C=C(NC3=O)C)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
