3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
8.5951 0.6330 -1.6455 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.7795 0.8495 0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4327 -2.6041 0.6651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 1.6965 -0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3467 -0.9692 1.5049 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5475 -0.8412 -0.3358 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1720 -0.4468 -0.7326 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3969 2.0479 0.7132 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6294 -1.5716 1.4205 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6559 -1.9483 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9272 -1.3166 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5002 0.2027 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 -1.4885 0.2259 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8400 -0.1426 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4473 1.3407 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5232 -0.8846 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 1.1408 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6500 0.5898 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 1.1714 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 2.0397 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8527 0.8485 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 1.0378 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9600 0.1442 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3895 -0.0650 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5990 -0.4199 -1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6577 2.9002 1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7442 -1.1176 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4818 -0.8466 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3352 0.5421 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0359 -1.6000 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6503 0.0693 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9971 -0.9914 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6644 -2.6955 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0024 -2.4753 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9769 -2.0536 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2828 -1.7973 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7822 -0.2092 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5110 0.6596 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1504 -0.7880 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8774 -0.4852 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5741 0.3098 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1349 1.8444 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4596 2.0903 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4441 -1.6374 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0947 -0.0366 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4494 -1.1537 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0235 2.6162 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5308 -2.2844 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5713 1.7278 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5085 -0.3862 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5281 -1.4308 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2364 -0.2451 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3868 2.3227 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1865 3.7130 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 3.3489 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6652 -2.3294 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0802 1.3597 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3015 -2.4166 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0263 -1.3390 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 48 1 0 0 0 0
4 21 2 0 0 0 0
5 28 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
7 46 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 47 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 56 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
20 26 1 0 0 0 0
22 23 2 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
24 27 2 0 0 0 0
24 29 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 30 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
4.2 InChl
InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-
4.3 InChlKey
CTNPALGJUAXMMC-ZDLGFXPLSA-N
4.4 Canonical SMILES
CC1=C(NC(=C1C(=O)NCC(CN2CCOCC2)O)C)C=C3C4=C(C=CC(=C4)F)NC3=O
4.5 lsomeric SMILES
CC1=C(NC(=C1C(=O)NCC(CN2CCOCC2)O)C)/C=C\3/C4=C(C=CC(=C4)F)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
