3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
2.0667 4.7181 0.5333 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8552 0.6999 -3.0299 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3071 -0.0567 1.6249 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0454 -2.1553 1.7629 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5141 -1.0866 -0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 1.8049 0.0152 N 0 0 2 0 0 0 0 0 0 0 0 0
1.5944 -1.8358 -0.9730 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8045 1.9174 0.2712 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9423 0.6359 -0.8307 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3284 0.6599 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7684 -0.5724 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 -0.5842 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 3.0614 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3612 -1.9142 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5463 0.3295 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7966 4.2025 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6534 2.2014 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5452 -2.6796 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 -2.5479 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5252 3.7125 1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1465 5.3446 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 0.3813 -1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0877 -0.0033 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7449 -4.0503 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6364 -3.9183 0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 -4.6562 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7278 0.1002 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4491 -0.2845 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2692 -0.2328 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6886 -0.5259 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2632 -1.2130 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7203 -1.4528 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0023 2.7410 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 0.8757 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9419 0.6658 2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4224 0.6787 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2776 2.9025 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2554 3.3799 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7179 2.2196 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4212 3.1784 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 1.4434 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8729 -2.1158 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0824 -1.9859 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3027 3.0473 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4407 3.2006 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5023 4.5622 2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0875 5.7248 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1928 5.0235 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0286 6.1845 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1010 -4.6260 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4565 -4.4114 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9882 -5.7196 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3504 0.1446 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 -0.5206 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3108 -0.1587 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6974 -1.6267 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0074 -2.3420 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
4 32 1 0 0 0 0
4 57 1 0 0 0 0
5 32 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
7 42 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 24 2 0 0 0 0
19 25 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 27 1 0 0 0 0
23 28 2 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
4.2 InChl
InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1
4.3 InChlKey
DFBDRVGWBHBJNR-BBNFHIFMSA-N
4.4 Canonical SMILES
CC1CC2=C(C(N1CC(C)(C)F)C3=C(C=C(C=C3F)C=CC(=O)O)F)NC4=CC=CC=C24
4.5 lsomeric SMILES
C[C@@H]1CC2=C([C@H](N1CC(C)(C)F)C3=C(C=C(C=C3F)/C=C/C(=O)O)F)NC4=CC=CC=C24
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
