3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
7.2633 -3.0843 0.6347 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7617 1.6477 0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2139 1.7123 -2.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 -4.6545 -0.6184 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4058 -3.9154 1.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1919 -1.4941 -1.3130 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 0.9722 -0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9977 -1.0470 -1.7529 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0710 0.5382 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8655 -0.5752 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9307 0.1973 -1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 -0.6380 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4945 1.7492 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2234 1.0074 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5299 0.5085 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 0.1429 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5287 1.7600 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9908 -1.7492 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5666 -2.8407 -1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 -0.8906 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7567 0.5274 1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4213 3.1331 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2160 -1.7186 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5975 -0.5847 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3922 -0.9043 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4495 -1.8370 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8351 3.3571 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9072 4.1849 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4036 -1.8642 1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4610 -2.7969 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4381 -2.8105 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7346 4.6330 1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8066 5.4607 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2204 5.6846 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4931 -3.8112 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5882 2.5901 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7387 2.0194 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4424 0.8125 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3755 -0.3718 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4231 1.2488 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6774 1.8556 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7417 -2.6484 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7052 -3.4260 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7619 -3.2951 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4679 -2.8018 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0648 1.4037 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5500 -0.5537 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3784 -0.1733 2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 -1.8426 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2426 2.5487 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5855 4.0290 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1558 -1.8578 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4498 -3.5148 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0578 4.8077 2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 6.2800 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1426 6.6781 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0956 -5.3251 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 14 2 0 0 0 0
4 35 1 0 0 0 0
4 57 1 0 0 0 0
5 35 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
15 21 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 23 2 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
24 47 1 0 0 0 0
25 29 1 0 0 0 0
25 48 1 0 0 0 0
26 30 2 0 0 0 0
26 49 1 0 0 0 0
27 32 1 0 0 0 0
27 50 1 0 0 0 0
28 33 2 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 35 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[benzyl-(8-chloro-1-methyl-4H-chromeno[4,3-c]pyrazole-3-carbonyl)amino]methyl]benzoic acid
4.2 InChl
InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34)
4.3 InChlKey
JYTIXGYXBIBOMN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(COC3=C2C=C(C=C3)Cl)C(=N1)C(=O)N(CC4=CC=CC=C4)CC5=CC=C(C=C5)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
