3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
-0.4786 3.4101 2.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0285 -0.6169 1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2751 3.3703 -0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 2.9188 -2.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9162 1.9812 1.1098 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8483 -0.0773 1.1966 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4665 -0.2209 1.2039 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9126 -1.4416 -0.0695 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6606 0.2134 -1.7320 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5311 -2.0537 1.0656 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3896 -3.0422 0.1704 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0250 2.0678 2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1893 1.1953 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5530 0.6803 2.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7187 -0.1894 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7445 2.6830 1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1026 -0.6677 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3437 1.4993 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3232 2.5409 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4055 1.2587 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1035 0.1643 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3635 -1.4076 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 0.5915 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8581 1.8461 -1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2262 -0.3556 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0771 -2.7686 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8959 -0.7445 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9853 1.2742 -2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3246 -3.4713 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1435 -1.4472 -2.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8578 -2.8106 -2.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0210 -2.0397 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4550 -3.0116 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2118 2.6432 -3.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4637 -3.9717 2.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8104 2.6638 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7146 2.5947 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3073 1.0967 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9441 1.7503 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4409 0.7659 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 0.1130 2.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9417 -0.7721 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9906 -0.7290 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7695 0.4318 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 -0.9904 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6609 -3.2922 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1207 0.3178 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3966 1.6743 -3.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1019 -4.5328 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5582 -0.9328 -3.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0502 -3.3577 -3.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5111 -1.7229 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 3.5726 -3.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6522 2.2818 -4.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5041 1.9006 -2.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5352 -4.5509 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5662 -3.4539 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2974 -4.6745 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 19 2 0 0 0 0
4 24 1 0 0 0 0
4 34 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
7 45 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 32 1 0 0 0 0
9 25 2 0 0 0 0
9 28 1 0 0 0 0
10 33 2 0 0 0 0
11 32 2 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 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 19 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 23 2 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 44 1 0 0 0 0
24 28 2 0 0 0 0
26 29 1 0 0 0 0
26 46 1 0 0 0 0
27 30 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
33 35 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
4.2 InChl
InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3
4.3 InChlKey
QRPZBKAMSFHVRW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC
4.5 lsomeric SMILES
-
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
