3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
-1.3490 0.9428 -2.5638 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1245 -0.1990 -3.9620 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6231 0.2377 -1.9555 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4879 -3.6084 -0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5974 -1.7069 1.3598 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0900 -0.1868 1.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4732 -1.1830 -0.7891 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5082 0.1805 0.2679 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.5506 2.2994 0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6036 -0.8824 3.2483 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3671 0.9170 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2284 0.8976 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4218 2.1916 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7174 2.3524 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6156 -1.2453 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2928 2.7454 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2635 0.5517 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4045 3.1170 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8284 3.7106 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2226 1.4715 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9308 3.6277 0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0023 -1.7404 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1193 -0.7459 1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3862 3.8911 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1651 -3.2464 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4668 2.1727 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1122 0.7961 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3501 -1.4077 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5377 -1.9041 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4371 -2.1557 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8121 -3.1486 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 -3.4002 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 -3.8967 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1022 -1.3594 -2.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4790 -0.0859 -2.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 0.4518 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3137 0.8762 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3934 2.9945 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5891 2.7517 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8630 -1.7614 -0.1618 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4721 -1.5163 1.4945 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4825 4.1017 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4207 4.7315 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2465 3.5969 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6440 1.1982 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6819 4.4023 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2238 -1.4999 -0.9955 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7725 -1.2269 0.6426 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0673 2.1503 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6838 3.1232 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8744 4.8589 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2032 3.9262 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4601 -3.7890 -0.4167 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0045 -3.5410 1.2629 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2567 2.9311 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9404 2.2977 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7108 0.6557 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7757 0.7081 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5352 -1.7671 3.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 -0.1122 3.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5638 -4.5707 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0736 -1.7859 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1892 -3.5867 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5558 -3.9843 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 -4.8691 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3799 -2.1796 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9707 -1.5752 -2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 25 1 0 0 0 0
4 61 1 0 0 0 0
5 23 2 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 21 1 0 0 0 0
9 26 1 0 0 0 0
9 49 1 0 0 0 0
10 23 1 0 0 0 0
10 59 1 0 0 0 0
10 60 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 22 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
30 32 1 0 0 0 0
30 62 1 0 0 0 0
31 33 1 0 0 0 0
31 63 1 0 0 0 0
32 33 2 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
34 35 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
M ISO 6 40 2 41 2 47 2 48 2 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
1-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindole-7-carboxamide
4.2 InChl
InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1/i4D2,9D2,11D2
4.3 InChlKey
PNCPYILNMDWPEY-JBAXCKMLSA-N
4.4 Canonical SMILES
CC(CC1=CC2=C(C(=C1)C(=O)N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(F)(F)F
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])N1CCC2=C1C(=CC(=C2)C[C@@H](C)NCCOC3=CC=CC=C3OCC(F)(F)F)C(=O)N)C([2H])([2H])O
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
