3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-8.5075 -1.0357 -0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1136 1.7958 -1.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6134 -2.7671 0.8816 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4496 -3.1038 -1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5301 -3.4623 0.7408 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0973 0.2135 -0.5244 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0852 1.3798 1.3402 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2434 1.5763 1.2901 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 1.9432 0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0694 -0.3028 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 1.0439 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7911 0.6461 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6712 1.2598 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6895 -0.0988 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 1.9737 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9876 -1.3187 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1992 1.7929 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2258 -0.9728 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3446 1.3871 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5001 1.5796 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 1.3173 2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8452 1.7676 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2473 2.1655 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4601 -1.6803 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0123 0.8778 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3573 0.1783 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3780 0.3808 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0681 -1.0181 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0888 -0.8156 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4337 -1.5151 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8004 -1.6474 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7931 -0.7777 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1741 -2.7630 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1142 -0.8358 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3565 2.8631 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7599 -2.2057 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7787 2.5178 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8501 0.7033 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2607 1.3452 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8621 0.2666 2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1047 1.8171 3.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6976 1.8313 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6680 2.7894 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3219 2.7403 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5894 1.9060 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0776 0.5560 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1142 0.9150 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3272 -1.5481 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3529 -1.1664 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1036 -1.7495 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7545 -2.6388 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7943 -1.2166 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4900 -0.6516 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8335 0.2233 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9488 -3.9465 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 31 1 0 0 0 0
2 22 2 0 0 0 0
3 24 2 0 0 0 0
4 33 1 0 0 0 0
4 55 1 0 0 0 0
5 33 2 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 20 2 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 45 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
13 19 2 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
4.2 InChl
InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31)
4.3 InChlKey
MMJPVSDTLGFIQW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC2=C(N1)C=CC(=C2)C3=CC(=NN3C)C(=O)NCC4=CC=C(C=C4)C(=O)O
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
