3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
-3.8379 0.3845 2.1172 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 2.9381 -0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2729 -5.2461 1.7983 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4421 1.2771 1.3184 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4905 2.1856 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3542 0.5979 -3.9198 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9392 0.1781 1.3950 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5969 2.2678 3.1990 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5041 3.4689 -1.8865 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7910 -2.9160 0.6359 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5313 -1.9991 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 -2.2752 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9960 -0.6636 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9544 -1.4086 -1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7641 -3.2316 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7526 -1.9898 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1868 -1.1032 -3.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5182 -1.9794 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7058 0.7268 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0696 0.8772 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7201 -1.3983 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2713 -0.5224 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1552 0.4445 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9381 -1.1127 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5897 1.6936 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8650 1.8348 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4975 -4.2273 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7719 -1.0811 1.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1059 -2.3986 -3.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5709 -0.4580 -3.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6913 2.8790 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 -0.0294 -1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4475 2.3209 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 -0.1441 -3.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1364 0.4861 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3380 0.9812 3.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3994 3.6977 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2690 2.4006 2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 2.5437 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9047 -1.8562 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4036 -2.5459 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 -2.3433 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3348 -3.9616 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6944 -3.6760 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0028 -2.2031 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3603 -2.2002 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9228 -1.3901 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1672 0.3439 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8869 -0.6646 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1649 2.8219 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7754 -1.3322 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6185 -1.6177 2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1151 -2.8656 -3.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3065 -2.1870 -4.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8379 -3.1411 -3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7121 0.5036 -2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 -0.2609 -4.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4004 -1.1197 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1522 2.8923 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2364 3.8264 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 0.2128 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2319 0.0963 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1376 -1.0940 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7715 2.6796 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4647 2.3501 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4270 3.0353 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 0.4493 4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 4.3771 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6433 3.3460 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1012 2.1298 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 28 1 0 0 0 0
1 36 1 0 0 0 0
2 5 1 0 0 0 0
2 31 1 0 0 0 0
2 37 1 0 0 0 0
3 27 3 0 0 0 0
4 38 2 0 0 0 0
5 39 2 0 0 0 0
6 34 3 0 0 0 0
7 35 3 0 0 0 0
8 36 2 0 0 0 0
8 38 1 0 0 0 0
9 37 2 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 22 1 0 0 0 0
13 23 2 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
19 26 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
21 28 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 31 1 0 0 0 0
26 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
39 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-bis[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
4.2 InChl
InChI=1S/C30H31N9/c1-28(2,15-31)25-7-22(6-23(8-25)13-38-20-34-18-36-38)12-30(5,17-33)27-10-24(14-39-21-35-19-37-39)9-26(11-27)29(3,4)16-32/h6-11,18-21H,12-14H2,1-5H3
4.3 InChlKey
XOBTYKNGXUMRQU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)CC(C)(C#N)C3=CC(=CC(=C3)C(C)(C)C#N)CN4C=NC=N4
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
