3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-3.1943 0.5183 -1.6683 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1570 -2.2130 -0.7327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9481 2.3696 -0.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8625 1.7743 -1.9534 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5611 -0.6761 -2.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3737 -1.9647 -0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5125 2.3260 0.6351 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 0.7409 -1.7377 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4901 -0.4866 0.6934 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9010 -1.5581 -1.3512 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9308 0.7476 0.3956 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5823 -0.0218 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9727 -0.4501 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0405 -1.2942 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6278 -0.2556 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 1.0860 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2245 -1.5639 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2562 -0.6570 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5419 0.8512 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4371 0.1876 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0011 -1.0222 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0642 1.1364 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1922 -1.2832 1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2553 0.8754 2.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2464 -1.4865 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 -0.3344 2.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2518 -0.8630 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3899 2.9438 -1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0071 0.5113 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9412 -3.1696 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1638 3.2317 1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5407 -2.5800 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3735 0.0585 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3330 -1.6643 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1387 1.7021 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1449 1.7114 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6232 -2.1981 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9913 1.5616 3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0125 -2.5308 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9680 -0.5378 3.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0454 -1.3356 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9170 3.9235 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4759 3.0791 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 2.3197 -2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5682 1.3503 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2244 -3.7262 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8851 -2.9826 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1777 -3.8026 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3840 2.8186 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0451 3.5624 2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7389 4.1217 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
3 28 1 0 0 0 0
6 21 1 0 0 0 0
6 30 1 0 0 0 0
7 22 1 0 0 0 0
7 31 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
10 15 2 0 0 0 0
11 29 2 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
16 19 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
23 26 2 0 0 0 0
23 37 1 0 0 0 0
24 26 1 0 0 0 0
24 38 1 0 0 0 0
25 27 2 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
27 29 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dimethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C20H20N4O6S/c1-27-14-6-4-7-15(28-2)19(14)31(25,26)23-20-18-16(29-3)10-13(11-17(18)30-22-20)12-24-9-5-8-21-24/h4-11H,12H2,1-3H3,(H,22,23)
4.3 InChlKey
VNSQFPFWUAZOTQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=CC=C1)OC)S(=O)(=O)NC2=NOC3=C2C(=CC(=C3)CN4C=CC=N4)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
