3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 92 0 1 0 0 0 0 0999 V2000
-3.0890 0.8870 -1.5486 N 0 0 1 0 0 0 0 0 0 0 0 0
3.0981 0.9044 1.5469 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.6519 1.0887 -0.5031 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6606 1.0781 0.4945 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3993 -2.4973 -1.1156 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 -2.4841 1.1317 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7545 -1.7313 0.6429 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7436 -1.7424 -0.6348 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4647 -0.0099 -2.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4699 0.0167 2.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4485 2.1992 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4659 2.2204 1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5438 0.9674 -1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5537 0.9765 1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5366 -1.0092 -1.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5343 -0.9805 1.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 2.2024 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1875 2.2142 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2220 1.3920 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 1.3898 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1892 -1.8032 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1799 -1.7849 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2272 2.2108 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 2.2164 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0481 2.2000 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2327 2.2057 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3116 1.1418 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3183 1.1200 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6304 -0.2479 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6275 -0.2748 -1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9924 -3.3386 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9726 -3.3346 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4269 -1.1052 1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4180 -1.1267 -1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6438 -2.5772 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6268 -2.5837 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8971 0.5346 -3.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2105 -0.5796 -3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9070 0.5690 3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2130 -0.5546 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0989 2.9503 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 2.5855 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1145 2.9663 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3035 2.6146 2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9370 -0.0175 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8127 1.6451 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9412 -0.0093 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8281 1.6570 2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6490 -0.5048 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1666 -1.7181 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 -0.4742 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1620 -1.6833 2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0886 2.4638 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7641 0.8525 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7697 0.8488 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1052 2.4614 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4557 -2.5319 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4098 -1.1212 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 -2.5110 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4033 -1.1089 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1793 2.2116 1.1743 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0924 2.2219 2.4716 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0985 2.1929 -2.4877 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1850 2.2023 -1.1897 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7998 0.1744 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8035 0.1652 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2640 1.6659 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7467 1.7350 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2743 1.6389 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7560 1.7127 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2654 -0.8055 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2467 -0.0926 2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2602 -0.8325 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2433 -0.1282 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0940 -1.8236 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0859 -1.8131 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2360 -4.0285 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7510 -3.9714 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 -4.0219 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7280 -3.9696 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7941 -1.8913 2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7214 -0.4895 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7791 -1.9187 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7155 -0.5097 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0146 -3.3214 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8961 -1.9715 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 -3.3340 -1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8820 -1.9760 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4242 -2.2943 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4106 -2.3069 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 19 1 0 0 0 0
3 27 1 0 0 0 0
3 65 1 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
4 66 1 0 0 0 0
5 21 1 0 0 0 0
5 31 1 0 0 0 0
5 75 1 0 0 0 0
6 22 1 0 0 0 0
6 32 1 0 0 0 0
6 76 1 0 0 0 0
7 33 1 0 0 0 0
7 35 1 0 0 0 0
7 89 1 0 0 0 0
8 34 1 0 0 0 0
8 36 1 0 0 0 0
8 90 1 0 0 0 0
9 15 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 17 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 18 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 19 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 20 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 21 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 22 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 23 2 0 0 0 0
17 25 1 0 0 0 0
18 24 2 0 0 0 0
18 26 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 2 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 33 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 34 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 35 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 36 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
M ISO 4 61 2 62 2 63 2 64 2
4. 国际命名与标识
4.1 IUPAC Name
1-[[2,3,5,6-tetradeuterio-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
4.2 InChl
InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2/i5D,6D,7D,8D
4.3 InChlKey
YIQPUIGJQJDJOS-KDWZCNHSSA-N
4.4 Canonical SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1CN2CCCNCCNCCCNCC2)[2H])[2H])CN3CCCNCCNCCCNCC3)[2H]
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
