3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 0 0 0 0 0 0999 V2000
1.1848 -3.1888 0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3091 -2.2484 0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4256 -1.5278 0.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5466 -2.2874 0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0671 0.7612 0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3424 1.4519 0.0822 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8046 3.2398 0.0605 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0539 1.0646 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8319 1.9967 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9184 3.0679 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2810 -0.1529 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2621 3.6759 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7428 2.6037 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9310 1.3421 1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7881 -0.1984 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 -1.4542 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9910 -2.0227 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8519 -2.0099 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8511 -0.8815 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4235 0.4195 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 -1.2416 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8103 -1.7406 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4554 -2.8466 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0940 -2.2823 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7389 -3.3885 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9475 -1.4062 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9708 -1.4158 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5582 -3.1063 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0888 2.8175 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3005 -1.7449 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3239 -1.7543 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9887 -1.9189 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 3.6658 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9466 5.0357 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6126 4.5780 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 5.5087 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9513 -2.4111 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8620 2.4937 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7888 1.4299 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 3.8502 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8204 2.6231 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0347 4.4444 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3745 4.1754 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7875 2.3489 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7150 3.0111 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0810 0.6412 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5648 -3.2386 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4645 -1.1047 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8315 -3.0747 1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3215 1.1897 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7316 -2.0634 -2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1008 -4.0296 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4243 -1.2737 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4650 -1.2905 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5575 -3.5282 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8131 -1.8715 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7972 -1.8741 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 3.2930 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7785 5.7336 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 4.8946 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 6.5723 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9959 -2.6718 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9586 -1.4764 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5176 -3.2411 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 32 1 0 0 0 0
2 37 1 0 0 0 0
3 4 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 16 1 0 0 0 0
4 47 1 0 0 0 0
5 15 2 0 0 0 0
5 20 1 0 0 0 0
6 20 1 0 0 0 0
6 29 1 0 0 0 0
6 50 1 0 0 0 0
7 29 1 0 0 0 0
7 35 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
16 17 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
26 30 1 0 0 0 0
26 53 1 0 0 0 0
27 31 2 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 33 2 0 0 0 0
30 32 2 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
34 36 2 0 0 0 0
34 59 1 0 0 0 0
35 36 1 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
4.2 InChl
InChI=1S/C30H27N5O2/c1-37-23-17-15-21(16-18-23)26-28(32-24-14-8-9-19-31-24)33-29-25(20-10-4-2-5-11-20)27(34-35(29)30(26)36)22-12-6-3-7-13-22/h3,6-10,12-19,34H,2,4-5,11H2,1H3,(H,31,32)
4.3 InChlKey
LSOYYWKBUKXUHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(N=C3C(=C(NN3C2=O)C4=CC=CC=C4)C5=CCCCC5)NC6=CC=CC=N6
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
