3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99104 0 0 0 0 0 0 0999 V2000
-2.5100 1.0366 -1.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5055 -1.0441 -1.8662 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3113 -0.4555 -0.3482 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3101 0.4544 -0.3481 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1606 -1.1825 0.3821 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6436 0.7919 -0.6904 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1610 1.1846 0.3772 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6418 -0.7943 -0.6857 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1967 -4.2919 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2073 4.2436 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1497 -4.3842 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1492 4.3865 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 -3.5796 1.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4058 3.5875 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5546 -2.8500 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5525 2.8472 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 -5.0916 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 -5.0224 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9858 5.0850 -1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 5.0246 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2383 -2.0626 1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5078 -4.0677 2.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8575 -3.8566 2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 4.3830 2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8614 3.4984 2.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9638 2.1770 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 -2.1009 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 2.0949 -1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 -0.7964 -1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9778 0.7888 -1.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 -0.0111 -2.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7734 -2.2945 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7721 2.2934 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 -0.9900 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0945 0.9873 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2010 -0.2410 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 0.2350 -1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1859 -0.3322 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8563 0.9266 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1868 0.3351 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8557 -0.9266 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3980 -0.5151 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7322 2.0282 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4003 0.5209 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7315 -2.0282 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2539 0.6015 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9355 1.8178 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2562 -0.5957 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9363 -1.8150 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3303 -5.4472 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9628 -4.1058 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9890 4.1651 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 5.4578 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8770 -5.0361 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1378 -4.7294 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8011 -6.1512 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 -6.0323 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 -4.5140 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2184 -5.1402 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 5.0419 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 4.7291 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7961 6.1391 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1961 5.1862 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 4.5286 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 6.0180 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8266 -1.6814 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6028 -1.5446 2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8035 -1.7578 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5259 -3.6824 2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5469 -5.1612 2.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 -3.7129 3.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 -3.5147 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0270 -4.9276 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1043 -3.3389 3.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6956 3.8763 3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0908 5.3861 2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3868 4.4949 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6262 3.0262 3.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 4.4899 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6352 2.8770 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8438 2.1980 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2663 1.7133 2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2218 1.5140 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2895 -2.5275 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2952 2.5190 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 0.6649 -3.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4984 -0.6813 -3.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 -2.8713 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 2.8733 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1608 1.2301 -2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1364 -1.2504 -2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6599 -1.4334 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5087 2.9635 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6634 1.4414 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5068 -2.9656 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2109 0.5313 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6618 2.6287 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2143 -0.5234 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6626 -2.6257 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
1 90 1 0 0 0 0
2 37 1 0 0 0 0
2 91 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 34 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 35 1 0 0 0 0
5 38 2 0 0 0 0
6 39 2 0 0 0 0
7 40 2 0 0 0 0
8 41 2 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 50 1 0 0 0 0
11 51 1 0 0 0 0
12 14 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 2 0 0 0 0
15 32 1 0 0 0 0
16 28 2 0 0 0 0
16 33 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 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
19 62 1 0 0 0 0
20 63 1 0 0 0 0
20 64 1 0 0 0 0
20 65 1 0 0 0 0
21 66 1 0 0 0 0
21 67 1 0 0 0 0
21 68 1 0 0 0 0
22 69 1 0 0 0 0
22 70 1 0 0 0 0
22 71 1 0 0 0 0
23 72 1 0 0 0 0
23 73 1 0 0 0 0
23 74 1 0 0 0 0
24 75 1 0 0 0 0
24 76 1 0 0 0 0
24 77 1 0 0 0 0
25 78 1 0 0 0 0
25 79 1 0 0 0 0
25 80 1 0 0 0 0
26 81 1 0 0 0 0
26 82 1 0 0 0 0
26 83 1 0 0 0 0
27 29 1 0 0 0 0
27 84 1 0 0 0 0
28 30 1 0 0 0 0
28 85 1 0 0 0 0
29 31 1 0 0 0 0
29 36 2 0 0 0 0
30 31 1 0 0 0 0
30 37 2 0 0 0 0
31 86 1 0 0 0 0
31 87 1 0 0 0 0
32 34 2 0 0 0 0
32 88 1 0 0 0 0
33 35 2 0 0 0 0
33 89 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
38 39 1 0 0 0 0
38 42 1 0 0 0 0
39 43 1 0 0 0 0
40 41 1 0 0 0 0
40 44 1 0 0 0 0
41 45 1 0 0 0 0
42 46 2 0 0 0 0
42 92 1 0 0 0 0
43 47 2 0 0 0 0
43 93 1 0 0 0 0
44 48 2 0 0 0 0
44 94 1 0 0 0 0
45 49 2 0 0 0 0
45 95 1 0 0 0 0
46 47 1 0 0 0 0
46 96 1 0 0 0 0
47 97 1 0 0 0 0
48 49 1 0 0 0 0
48 98 1 0 0 0 0
49 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
4.2 InChl
InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3
4.3 InChlKey
FQUNFJULCYSSOP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)CC4=C(C(=CC(=C4)C(C)(C)CC(C)(C)C)N5N=C6C=CC=CC6=N5)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
