3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 74 0 1 0 0 0 0 0999 V2000
3.7461 -0.3756 -0.6658 Si 0 0 0 0 0 0 0 0 0 0 0 0
4.1033 -0.4692 2.4779 Si 0 0 0 0 0 0 0 0 0 0 0 0
2.1163 -2.8137 -1.8566 Si 0 0 0 0 0 0 0 0 0 0 0 0
3.4110 -0.6031 0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6445 -1.2498 -1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2355 0.1179 0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0099 0.4075 0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3337 0.5637 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 -0.8132 0.3712 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6429 1.4565 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2311 2.0623 -1.2673 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5472 2.3237 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4942 -0.9457 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3461 3.3646 -2.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0460 2.4647 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.9867 3.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6231 -1.5664 2.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 1.3080 2.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7409 -2.8076 -3.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4458 -3.5799 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5123 -3.9009 -2.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7849 1.3513 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5075 3.7282 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1692 1.5013 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8919 3.8784 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7227 2.7649 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 5.2295 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7780 -0.6936 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6122 -1.5715 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0963 -1.1858 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7411 -2.9596 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1955 -2.5759 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0690 -3.4242 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2026 2.0323 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1930 1.5679 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6187 1.3676 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 3.2377 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7903 1.5509 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6443 -1.9839 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6819 -0.8764 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2309 -0.3232 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9107 4.1254 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8586 3.1870 -3.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 3.7740 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 -0.3540 3.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5579 -2.0255 3.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3056 -0.8978 4.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4058 -1.2475 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0273 -1.5191 3.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3690 -2.6072 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3745 1.6340 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7585 1.9789 2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0411 1.4016 3.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 -2.3873 -4.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 -3.8244 -3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 -2.2043 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 -3.6382 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6221 -2.9794 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0743 -4.5912 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3041 -3.9937 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1422 -4.9038 -2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9456 -3.4744 -3.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1374 4.5987 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7968 2.9189 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6790 5.3830 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4231 5.3414 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 6.0214 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6748 0.0920 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9680 -0.5569 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8958 -3.6232 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1869 -3.0267 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2444 -4.4894 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 4 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
6 22 1 0 0 0 0
6 68 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 28 2 0 0 0 0
9 29 2 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 63 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
30 69 1 0 0 0 0
31 33 2 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(benzotriazol-2-yl)-4-methyl-6-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenol
4.2 InChl
InChI=1S/C24H39N3O3Si3/c1-18-14-20(15-19(2)17-33(9,29-31(3,4)5)30-32(6,7)8)24(28)23(16-18)27-25-21-12-10-11-13-22(21)26-27/h10-14,16,19,28H,15,17H2,1-9H3
4.3 InChlKey
HUVYTMDMDZRHBN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)CC(C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(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
