3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
6.6381 1.9095 -0.9829 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 5.8568 0.8491 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 4.2928 -0.0249 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5676 4.1156 2.0277 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1855 1.1713 -1.9828 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2370 -0.2311 0.2861 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5763 -0.5085 -1.5704 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2999 -4.1680 0.7848 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2679 2.4781 0.8678 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7887 -1.8610 -0.3658 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3987 0.3667 -0.3756 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3373 -1.3135 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3585 -1.4363 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2177 -0.2378 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3175 -3.1972 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 -2.3661 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3214 -2.1326 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7061 0.2748 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2983 -3.0818 1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0344 -4.2141 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3014 0.2503 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6431 -5.4314 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7494 -3.0240 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1538 1.3441 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0731 -3.0512 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 -5.4587 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6818 -4.2686 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9010 -6.7214 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9197 1.5165 -1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0947 3.3720 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5150 2.7995 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3573 -0.5366 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3829 1.7759 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2085 3.8108 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2266 2.4217 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5213 2.5194 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3470 4.5540 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5034 3.9084 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9722 4.5019 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6115 -2.4460 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9822 -0.4269 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 -2.0527 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2695 -3.7347 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5789 -4.9688 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5873 -0.1421 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2478 -2.1110 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 -6.3984 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 -4.3045 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4797 -7.5653 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0373 -6.6892 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 -6.9302 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8140 2.6377 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0434 0.7981 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7472 -1.9616 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3096 4.3324 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1785 3.2565 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2776 -0.0290 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3105 1.9098 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3540 5.6366 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3900 4.4867 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 39 1 0 0 0 0
3 39 1 0 0 0 0
4 39 1 0 0 0 0
5 18 2 0 0 0 0
6 32 2 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 41 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
8 44 1 0 0 0 0
9 24 1 0 0 0 0
9 30 1 0 0 0 0
9 52 1 0 0 0 0
10 25 1 0 0 0 0
10 32 1 0 0 0 0
10 54 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 57 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
14 21 2 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
22 26 1 0 0 0 0
22 28 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 29 2 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 31 2 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
33 35 1 0 0 0 0
33 36 2 0 0 0 0
34 35 2 0 0 0 0
34 37 1 0 0 0 0
34 39 1 0 0 0 0
35 58 1 0 0 0 0
36 38 1 0 0 0 0
37 38 2 0 0 0 0
37 59 1 0 0 0 0
38 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
4.2 InChl
InChI=1S/C28H21F4N5O2/c1-15-4-6-19(35-27(39)37-25-11-16(28(30,31)32)5-9-22(25)29)13-23(15)34-18-7-8-20-21(12-17-3-2-10-33-17)26(38)36-24(20)14-18/h2-14,33-34H,1H3,(H,36,38)(H2,35,37,39)/b21-12-
4.3 InChlKey
YYDUWLSETXNJJT-MTJSOVHGSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C(F)(F)F)F)NC3=CC4=C(C=C3)C(=CC5=CC=CN5)C(=O)N4
4.5 lsomeric SMILES
CC1=C(C=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C(F)(F)F)F)NC3=CC4=C(C=C3)/C(=C/C5=CC=CN5)/C(=O)N4
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
