3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
2.7052 0.3893 0.6558 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2544 -2.2750 0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4780 2.8475 -2.5515 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8937 0.9573 0.4816 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9381 -1.7279 -0.3340 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3237 -3.4229 -0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3727 0.7620 2.5179 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2958 0.8637 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4242 2.1778 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8188 0.8595 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9514 2.2165 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4404 2.0835 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4367 0.9128 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8995 -0.4070 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3845 -0.5107 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7062 -1.8770 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6046 -2.1961 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0111 -1.3474 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9536 -3.1387 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5825 -1.3853 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5970 0.3389 1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 -0.1738 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4626 1.1020 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3627 -3.4590 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0532 -2.3688 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 -3.9486 -1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5866 1.3609 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1556 0.1352 2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4235 1.6093 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6780 2.1046 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5079 2.3548 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6168 2.5974 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 2.5651 -3.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9726 -0.0731 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8713 1.6886 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0101 3.0740 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1338 2.2117 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0937 0.8361 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2286 -0.0505 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3692 1.4017 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3193 3.1548 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5331 2.0086 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1676 2.9837 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1517 0.9944 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 1.7577 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1022 -0.5268 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3462 -1.2535 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 -2.3678 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7117 -0.4065 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 0.5035 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1821 -4.0721 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1438 -4.9257 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7207 -4.2865 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8180 -0.3913 3.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0210 0.7826 3.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5379 1.3903 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5417 2.2940 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4518 3.1784 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1984 1.4901 -3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4615 3.0317 -4.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 3.0167 -2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 25 2 0 0 0 0
3 31 1 0 0 0 0
3 33 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
5 48 1 0 0 0 0
6 19 1 0 0 0 0
6 25 1 0 0 0 0
6 53 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 55 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
17 24 1 0 0 0 0
18 22 2 0 0 0 0
18 25 1 0 0 0 0
19 26 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 28 2 0 0 0 0
22 50 1 0 0 0 0
23 27 2 0 0 0 0
23 29 1 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
26 52 1 0 0 0 0
27 30 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide
4.2 InChl
InChI=1S/C26H28N4O3/c1-33-19-6-8-23-20(15-19)17(16-27-23)13-22-21-14-18(5-7-24(21)29-26(22)32)28-25(31)9-12-30-10-3-2-4-11-30/h5-8,13-16,27H,2-4,9-12H2,1H3,(H,28,31)(H,29,32)/b22-13-
4.3 InChlKey
INQUULPXCZAKMS-XKZIYDEJSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)NC=C2C=C3C4=C(C=CC(=C4)NC(=O)CCN5CCCCC5)NC3=O
4.5 lsomeric SMILES
COC1=CC2=C(C=C1)NC=C2/C=C\3/C4=C(C=CC(=C4)NC(=O)CCN5CCCCC5)NC3=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
