3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 94 0 0 0 0 0 0 0999 V2000
-7.2753 -1.9509 1.7963 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5185 2.8083 1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2729 0.6647 1.9141 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3854 0.4770 -1.7227 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7520 -1.2997 -1.1191 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2745 -2.2556 -0.3039 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3759 2.0519 0.5758 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7572 2.6541 -0.2584 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2711 0.0808 0.4138 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4226 -2.1292 -0.6314 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2148 -1.1490 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2200 -1.8366 1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7123 -0.9627 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1377 0.6001 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1274 -2.1419 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6159 -1.2705 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0456 0.2881 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6006 -1.9578 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0338 -0.4029 2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5188 0.4668 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1267 -1.4557 -1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8891 -0.2620 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7693 -0.5596 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0630 -1.7978 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2182 0.8905 -2.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6037 0.2671 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4604 1.2520 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 0.0921 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5642 0.8957 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6106 1.8523 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 1.5077 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 3.9353 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0418 2.0937 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7919 4.8944 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2554 2.8884 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1445 4.2532 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5179 2.2807 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2866 4.9968 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6517 3.0223 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5361 4.3794 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7062 0.8737 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5909 -1.2985 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3687 -3.4943 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8640 -3.3928 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8535 -4.7074 1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8452 -4.5479 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8236 -5.8354 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3264 -5.7589 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1482 -2.5461 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6985 -1.0521 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0070 1.6198 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1780 -2.0693 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2282 -3.1753 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7613 -2.2815 -1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7046 -0.5788 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1123 1.0153 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0719 0.4263 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7522 -2.9813 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3899 -1.7618 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7955 -0.1790 2.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0583 -0.3063 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3065 0.7060 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6120 1.1884 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1751 -2.4918 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1884 -0.7974 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4477 -2.3883 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0418 1.4779 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3650 1.5689 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4855 0.5651 -3.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6279 -0.6627 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3461 0.7475 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7451 4.4194 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8614 3.7502 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1310 1.0796 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0581 2.0478 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5890 5.1695 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7660 5.8122 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2170 2.9720 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2095 6.0581 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6369 2.5626 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4202 4.9585 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4906 0.5205 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2432 -4.7746 2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4590 -4.4995 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1941 -6.7843 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3110 -6.6467 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
2 31 1 0 0 0 0
2 78 1 0 0 0 0
3 31 2 0 0 0 0
4 41 2 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 24 2 0 0 0 0
7 27 1 0 0 0 0
7 30 2 0 0 0 0
8 30 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
9 82 1 0 0 0 0
10 42 2 0 0 0 0
10 44 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 49 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
13 50 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 31 1 0 0 0 0
28 29 2 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 71 1 0 0 0 0
32 34 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 35 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 36 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 39 2 0 0 0 0
37 41 1 0 0 0 0
38 40 2 0 0 0 0
38 79 1 0 0 0 0
39 40 1 0 0 0 0
39 80 1 0 0 0 0
40 81 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
44 46 2 0 0 0 0
45 47 1 0 0 0 0
45 83 1 0 0 0 0
46 48 1 0 0 0 0
46 84 1 0 0 0 0
47 48 2 0 0 0 0
47 85 1 0 0 0 0
48 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
4.2 InChl
InChI=1S/C38H38N6O3S/c1-22-29(19-39-44(22)21-38-16-23-13-24(17-38)15-25(14-23)18-38)27-9-10-33(41-34(27)36(46)47)43-12-11-26-5-4-6-28(30(26)20-43)35(45)42-37-40-31-7-2-3-8-32(31)48-37/h2-10,19,23-25H,11-18,20-21H2,1H3,(H,46,47)(H,40,42,45)
4.3 InChlKey
QCQQONWEDCOTBV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=NN1CC23CC4CC(C2)CC(C4)C3)C5=C(N=C(C=C5)N6CCC7=C(C6)C(=CC=C7)C(=O)NC8=NC9=CC=CC=C9S8)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
