3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 0 0 0 0 0 0999 V2000
1.3450 -1.5725 0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1071 3.1731 -0.1673 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 0.6955 0.5721 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1857 -0.1915 0.4792 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3332 -1.8542 -2.1491 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1484 -2.0212 -1.5780 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4902 -1.7874 -3.1891 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1855 -1.8817 -2.8975 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 4.4150 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8199 3.1190 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6151 4.3587 1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 2.8756 -2.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 2.0718 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4139 5.6047 2.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1022 4.1285 1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 2.6947 -3.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9026 3.9793 -2.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3307 0.8540 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2933 2.2067 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1441 -0.2288 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5322 -0.0940 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1068 1.1238 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3763 -1.2166 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8135 -2.1286 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8174 -0.4752 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7527 -1.3743 2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6273 -3.1983 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5665 -2.4440 2.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 -2.0008 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0038 -3.3558 1.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2782 -1.0783 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5818 -0.6142 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0520 -2.4166 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4328 -2.8265 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6591 -1.4883 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1293 -3.2907 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5847 -3.7610 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2554 4.6329 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 5.2652 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5923 2.3572 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3791 4.0612 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2629 3.5027 2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4573 1.9355 -2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6444 5.7380 3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9698 5.5227 3.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7568 6.5050 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3186 3.2110 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6581 4.0815 2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5185 4.9575 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7776 1.8639 -3.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 3.5990 -3.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5663 2.4752 -4.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6880 4.0542 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3943 3.7840 -3.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4075 4.9539 -3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7636 3.1428 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 -1.1763 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1870 1.2454 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5956 1.5474 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4220 -0.6739 3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9766 -3.9227 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8596 -2.5671 3.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4315 0.7663 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6368 -4.1890 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7718 0.4263 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0749 -2.8522 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6699 -1.1151 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9415 -4.3319 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8203 -1.6719 -4.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8201 -4.2306 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3600 -4.5466 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4748 -3.2344 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
3 59 1 0 0 0 0
4 25 1 0 0 0 0
4 31 1 0 0 0 0
4 63 1 0 0 0 0
5 7 1 0 0 0 0
5 29 2 0 0 0 0
6 8 2 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 69 1 0 0 0 0
9 11 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 14 1 0 0 0 0
11 15 1 0 0 0 0
11 42 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 43 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 56 1 0 0 0 0
20 21 2 0 0 0 0
20 57 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 29 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
27 30 1 0 0 0 0
27 61 1 0 0 0 0
28 30 2 0 0 0 0
28 62 1 0 0 0 0
30 64 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 35 1 0 0 0 0
32 65 1 0 0 0 0
33 36 2 0 0 0 0
33 66 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
4.2 InChl
InChI=1S/C29H35N7O/c1-19(2)17-36(18-20(3)4)27-15-12-22(24-8-6-7-9-25(24)28-32-34-35-33-28)16-26(27)31-29(37)30-23-13-10-21(5)11-14-23/h6-16,19-20H,17-18H2,1-5H3,(H2,30,31,37)(H,32,33,34,35)
4.3 InChlKey
CJNMMPAEIYFQIJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C3=CC=CC=C3C4=NNN=N4)N(CC(C)C)CC(C)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
