3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
0.3716 1.5222 3.0140 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.9096 -0.7599 -2.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1483 -2.0376 -0.4581 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5830 0.1365 -2.2653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8285 0.6155 -0.3728 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9336 3.6820 -0.5148 N 0 0 2 0 0 0 0 0 0 0 0 0
4.7544 1.8462 -0.8613 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2298 2.2278 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4466 0.7906 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2678 3.0352 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4370 1.7463 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3833 2.7442 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6056 -0.5706 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0413 4.6826 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9560 -1.6943 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5665 -1.8153 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7304 -2.6389 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9512 -2.8809 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4856 -3.0070 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7257 -3.8256 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1152 -3.7044 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 0.7022 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7403 -0.2001 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7383 1.9304 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4722 -2.3287 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4662 -1.5222 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 -3.9139 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8262 0.5628 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6618 -3.4734 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 0.5509 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3852 3.0400 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 1.6626 1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3324 2.8949 1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8250 2.1861 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1898 2.7515 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2395 0.3305 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5317 0.2249 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4213 2.4177 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 3.8203 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1944 2.2105 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9755 1.3701 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8519 3.3292 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5312 2.2143 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7612 5.4409 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1247 4.2315 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5453 5.2170 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9873 -1.0634 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8138 -2.5537 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2761 -4.6666 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7186 -4.4395 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1095 -2.0343 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1347 -4.7875 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3526 2.6243 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 -3.9392 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5277 -0.3879 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8986 3.9883 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0317 3.7521 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 13 2 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 28 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 24 1 0 0 0 0
7 28 1 0 0 0 0
7 53 1 0 0 0 0
8 9 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 36 1 0 0 0 0
9 37 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 15 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 47 1 0 0 0 0
17 21 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 27 2 0 0 0 0
20 21 2 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
22 30 1 0 0 0 0
23 26 2 0 0 0 0
23 28 1 0 0 0 0
24 31 1 0 0 0 0
25 26 1 0 0 0 0
25 29 2 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 33 2 0 0 0 0
31 56 1 0 0 0 0
32 33 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E)-5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
4.2 InChl
InChI=1S/C26H24ClN3O3/c1-29-10-3-11-30(13-12-29)26(32)18-5-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31/h2,4-9,14-16H,3,10-13H2,1H3,(H,28,31)/b22-16+
4.3 InChlKey
KGBPLKOPSFDBOX-CJLVFECKSA-N
4.4 Canonical SMILES
CN1CCCN(CC1)C(=O)C2=CC=CC(=C2)C3=CC=C(O3)C=C4C5=C(C=CC(=C5)Cl)NC4=O
4.5 lsomeric SMILES
CN1CCCN(CC1)C(=O)C2=CC=CC(=C2)C3=CC=C(O3)/C=C/4\C5=C(C=CC(=C5)Cl)NC4=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
