3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
0.9126 4.9369 -0.0730 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1041 3.2541 -1.0014 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5790 4.2006 -2.0010 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3267 1.7580 1.7895 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3529 3.0901 0.0711 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6876 3.8257 1.9999 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6980 4.8786 1.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0454 4.3771 -1.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7555 -1.8681 -0.3314 N 0 0 2 0 0 0 0 0 0 0 0 0
1.5533 -1.4331 0.0455 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2756 -3.1573 -1.5261 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7376 -1.5459 -0.8987 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4875 -3.2706 -2.0877 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -2.3370 -1.7447 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3967 -0.0581 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9072 0.1958 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6201 0.9318 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0665 -1.4981 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4778 2.6269 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2573 1.6437 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9716 2.3798 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5631 -1.8438 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1301 -1.4799 -0.2425 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9728 -2.7921 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4303 -0.9107 -2.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0496 -1.4127 -1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5566 -2.6894 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7740 4.0320 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5753 -3.8665 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1903 -3.6840 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4328 -4.7442 1.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8160 -4.8313 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9946 -0.7161 1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0618 -3.9976 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 -2.0625 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4722 0.6633 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3896 -5.7870 2.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7775 1.0505 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6103 1.5553 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2209 2.3298 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0538 2.8345 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3591 3.2219 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 -4.3327 -3.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1319 3.7880 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6167 2.7443 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1187 0.1471 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2623 -0.0367 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4446 -0.4695 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5406 0.7906 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8411 0.7499 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8449 -2.1284 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0987 -1.5189 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8156 2.4986 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3355 1.7995 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0452 1.8208 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 2.6182 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4389 3.0511 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4783 -1.5334 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3685 -2.8579 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3467 -0.6020 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 -0.8089 -3.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5987 0.0932 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6746 -0.7167 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0921 -2.3896 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2742 -3.6439 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2982 -5.6485 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1819 -0.6279 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7841 -1.2879 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3091 -4.9937 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5565 -4.0054 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5048 -3.3168 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8875 5.8055 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 -6.0480 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 -6.7097 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7293 -5.4208 3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4450 0.3510 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5882 1.2751 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7048 4.2193 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1982 -5.2080 -2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8658 -4.5812 -2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 -3.9835 -4.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 44 1 0 0 0 0
2 44 1 0 0 0 0
3 44 1 0 0 0 0
4 45 1 0 0 0 0
5 45 1 0 0 0 0
6 45 1 0 0 0 0
7 28 1 0 0 0 0
7 72 1 0 0 0 0
8 28 2 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
9 24 1 0 0 0 0
10 23 1 0 0 0 0
10 33 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 35 2 0 0 0 0
12 14 2 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 46 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 21 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
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
24 29 2 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 30 2 0 0 0 0
29 32 1 0 0 0 0
29 34 1 0 0 0 0
30 31 1 0 0 0 0
30 65 1 0 0 0 0
31 32 2 0 0 0 0
31 37 1 0 0 0 0
32 66 1 0 0 0 0
33 36 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
38 40 1 0 0 0 0
38 76 1 0 0 0 0
39 41 2 0 0 0 0
39 77 1 0 0 0 0
40 42 2 0 0 0 0
40 45 1 0 0 0 0
41 42 1 0 0 0 0
41 44 1 0 0 0 0
42 78 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20?,22?,26-/m0/s1
4.3 InChlKey
IHIUGIVXARLYHP-UXNJHFGPSA-N
4.4 Canonical SMILES
CC1=CC(=C2C(=C1)C(CCCN2CC3CCC(CC3)C(=O)O)N(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=NN(N=N5)C)C
4.5 lsomeric SMILES
CC1=CC(=C2C(=C1)[C@H](CCCN2CC3CCC(CC3)C(=O)O)N(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=NN(N=N5)C)C
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
