3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
8.0597 -0.0709 -1.5915 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.9288 0.2041 -0.4913 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.1097 2.2955 -0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6539 -0.7333 1.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3326 -0.9404 -0.0093 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.7906 0.0390 -0.7764 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 2.2781 0.5001 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8634 -1.5690 1.5921 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8939 -0.6923 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4999 -2.0360 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0332 -1.3469 1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1784 -0.2832 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9645 -2.2679 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8860 -0.2706 2.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9085 1.4924 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 0.7706 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3220 1.3260 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 1.2835 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3359 2.4184 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6849 0.9846 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3848 0.0725 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 -0.3244 -1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7869 -0.2984 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9405 3.4314 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0249 -1.2983 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7992 -0.7659 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7966 0.1328 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2596 -1.8995 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0557 -0.4628 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2848 -1.4689 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8135 0.1244 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4687 -1.6045 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0001 -2.9336 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0345 -1.7021 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6111 -2.3025 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0970 -1.4580 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1402 -1.0951 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6547 0.5792 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0605 -2.8857 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4585 -2.8262 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5266 -1.3467 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5840 -0.4674 3.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8864 -0.2671 2.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1008 0.7336 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 -0.7430 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 2.8289 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1713 1.5585 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8058 -0.1274 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 -0.4441 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1847 -1.2786 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2022 3.8679 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3758 4.2451 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7316 2.9878 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8158 -2.2611 2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6323 0.9069 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4347 -2.6741 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2727 -1.9146 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 5 1 0 0 0 0
3 17 2 0 0 0 0
4 26 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 45 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 46 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 54 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 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 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
18 20 1 0 0 0 0
19 24 1 0 0 0 0
20 21 2 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 26 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 28 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 30 2 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
30 57 1 0 0 0 0
M CHG 2 2 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
N,N-diethyl-2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethanamine oxide
4.2 InChl
InChI=1S/C22H27FN4O3/c1-5-27(30,6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
4.3 InChlKey
DNCVCKYIYMUMFC-ATVHPVEESA-N
4.4 Canonical SMILES
CC[N+](CC)(CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C)[O-]
4.5 lsomeric SMILES
CC[N+](CC)(CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C)[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
