3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 0 0 0 0 0 0999 V2000
-2.9084 -4.7942 1.5499 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.7101 0.9731 -1.0755 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.8797 -0.2554 2.6298 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9529 -2.2086 -1.5642 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9805 -1.1370 -2.0828 F 0 0 0 0 0 0 0 0 0 0 0 0
9.2482 -0.4441 -0.4579 F 0 0 0 0 0 0 0 0 0 0 0 0
8.4158 -2.4460 -0.4020 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 1.3397 -2.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4700 2.2151 -1.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6960 0.2318 -2.3305 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6660 -0.1025 -1.1769 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1677 2.3237 0.5767 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2437 -0.0576 0.1979 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0607 2.5094 -0.0945 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2951 0.6019 1.1634 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6643 -0.0719 1.5746 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8784 -0.5840 1.3102 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4175 1.8594 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4681 2.6875 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6941 0.7677 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9382 3.7848 1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4275 3.6777 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6879 -1.5311 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7304 -1.9759 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1836 -1.0198 -2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7881 2.4349 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0214 0.5038 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 0.2526 -1.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0620 1.3293 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 1.7868 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6011 0.7549 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2938 1.9619 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5516 0.1129 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4373 -1.2026 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9273 0.2028 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7734 -1.2612 1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3190 -2.2547 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7143 -0.1541 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9031 -0.6319 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9914 -2.3718 2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5370 -3.3652 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2748 0.1289 2.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8732 -3.4238 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0971 -1.1474 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3260 4.7684 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1609 3.5806 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 4.4212 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1440 3.8754 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 -1.7430 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3971 -1.9972 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7837 -3.0231 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 -1.8696 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8827 -1.3658 -3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2635 -0.8549 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5742 3.0872 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2403 -0.3497 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6466 0.4207 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0441 2.5517 -0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6779 -0.8456 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4646 -0.0808 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6396 -0.7068 3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1719 0.1584 3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7455 1.0801 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4792 -2.4031 3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4536 -4.1769 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 43 1 0 0 0 0
2 9 2 0 0 0 0
2 10 2 0 0 0 0
2 13 1 0 0 0 0
2 29 1 0 0 0 0
3 36 1 0 0 0 0
4 37 1 0 0 0 0
5 44 1 0 0 0 0
6 44 1 0 0 0 0
7 44 1 0 0 0 0
8 28 2 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
11 28 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 30 1 0 0 0 0
13 34 1 0 0 0 0
13 57 1 0 0 0 0
14 30 2 0 0 0 0
14 32 1 0 0 0 0
15 30 1 0 0 0 0
15 33 2 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 42 1 0 0 0 0
17 39 2 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
20 27 2 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 29 2 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
27 56 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
31 35 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
35 38 2 0 0 0 0
36 40 1 0 0 0 0
37 41 2 0 0 0 0
38 39 1 0 0 0 0
38 60 1 0 0 0 0
39 44 1 0 0 0 0
40 43 2 0 0 0 0
40 64 1 0 0 0 0
41 43 1 0 0 0 0
41 65 1 0 0 0 0
42 61 1 0 0 0 0
42 62 1 0 0 0 0
42 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-chloro-2,6-difluorophenyl)-1-[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyrimidin-2-yl]-7-(2-oxopyrrolidin-1-yl)-2,3-dihydroindole-5-sulfonamide
4.2 InChl
InChI=1S/C27H21ClF5N7O3S/c1-38-20(11-22(36-38)27(31,32)33)15-12-34-26(35-13-15)40-6-4-14-7-17(10-21(25(14)40)39-5-2-3-23(39)41)44(42,43)37-24-18(29)8-16(28)9-19(24)30/h7-13,37H,2-6H2,1H3
4.3 InChlKey
VSZRYLHBOKTNBO-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=CC(=N1)C(F)(F)F)C2=CN=C(N=C2)N3CCC4=C3C(=CC(=C4)S(=O)(=O)NC5=C(C=C(C=C5F)Cl)F)N6CCCC6=O
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
