3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 0 0 0 0 0 0999 V2000
1.6708 0.4855 1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6542 2.2862 -0.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2824 0.4635 -1.6675 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8682 -0.9673 -1.5023 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4701 -1.1775 0.6704 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2455 -2.2065 -1.1576 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6103 -2.3775 0.1207 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7298 1.1394 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2568 1.4922 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1742 0.8005 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 1.2369 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6748 1.9801 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9850 1.6217 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0257 -0.3583 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6750 0.6176 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7157 1.1053 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9234 0.2854 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4560 -0.9997 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6736 -2.1883 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6673 1.3850 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7323 -1.1852 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4761 -0.0854 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9436 1.1996 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8144 -2.7747 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8063 -0.3005 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6509 -1.4782 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0874 1.2402 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1162 2.5789 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2528 -0.2870 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3290 1.0245 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5569 0.9716 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 2.3301 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5112 3.0545 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5154 1.7581 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7266 1.7662 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4332 1.0219 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6999 2.6712 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0465 1.5283 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8673 0.8595 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7128 -0.4765 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7821 2.1922 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9124 0.8602 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2538 -2.9705 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3558 -2.9627 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0379 -1.9290 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2565 2.3877 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1260 -2.1946 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0940 -2.0411 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2562 -3.6410 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4314 -3.1022 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1247 3.0884 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7094 -1.2159 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4572 -1.6996 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4383 -2.3529 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 23 1 0 0 0 0
2 51 1 0 0 0 0
3 25 2 0 0 0 0
4 6 1 0 0 0 0
4 14 2 0 0 0 0
5 7 2 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 43 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 24 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-ethyl-2-hydroxy-4-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone
4.2 InChl
InChI=1S/C19H28N4O3/c1-5-14-11-15(13(2)24)16(25)12-17(14)26-10-8-6-7-9-19(3,4)18-20-22-23-21-18/h11-12,25H,5-10H2,1-4H3,(H,20,21,22,23)
4.3 InChlKey
WCGXJPFHTHQNJL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC(=C(C=C1OCCCCCC(C)(C)C2=NNN=N2)O)C(=O)C
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
