3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
3.5084 -2.4648 -2.1685 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.3329 2.4178 1.9884 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8295 0.3278 1.6523 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8023 0.8859 2.1840 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6001 4.0692 -2.5366 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6718 -2.0265 -3.2655 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4835 -3.5189 -2.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0166 -4.0460 2.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3271 4.6444 0.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9904 4.4611 1.2830 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7859 -1.7304 -0.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2801 -1.1015 -1.4775 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.9601 -2.2335 0.3885 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5923 -1.2265 0.3868 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2164 -0.8877 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0950 -3.1712 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2989 -1.3924 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3714 0.0157 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4688 -0.2932 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3339 -2.5333 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2065 -0.1747 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0853 1.1941 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4268 1.0940 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3296 -2.7724 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4515 -2.9317 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1640 -2.4025 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7827 -3.6716 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3886 2.3931 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0589 2.2056 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9047 -3.8309 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8358 -0.9514 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0703 -4.2006 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 3.4889 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 3.3960 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0437 0.3731 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5346 1.4376 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7406 0.5575 -2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0499 -3.2558 3.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7227 2.6862 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8677 1.2681 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9289 1.8058 -2.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4199 2.8703 -1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9651 4.6560 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9300 4.5689 2.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3555 -0.9428 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3749 -0.2154 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8946 -4.1161 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3042 -3.4224 -0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9165 -2.2509 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 -1.6164 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8320 0.3588 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6578 -0.3231 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3006 -0.1177 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6912 0.6734 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1966 -3.1959 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1830 -2.3781 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8969 -0.3491 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8046 -0.0444 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8187 -1.7164 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3513 2.4054 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1028 2.1412 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 -4.2524 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4302 -4.9013 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3562 -0.2642 -2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0566 -3.2916 3.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2328 -2.2192 3.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6544 -3.6695 4.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1036 3.5301 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6928 1.9497 -3.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8775 4.5164 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3603 3.9380 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5670 5.6511 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8921 4.6568 3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4057 3.7027 3.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4717 5.4706 3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 12 1 0 0 0 0
1 25 1 0 0 0 0
2 40 1 0 0 0 0
3 40 1 0 0 0 0
4 40 1 0 0 0 0
5 42 1 0 0 0 0
8 27 1 0 0 0 0
8 38 1 0 0 0 0
9 33 1 0 0 0 0
9 43 1 0 0 0 0
10 34 1 0 0 0 0
10 44 1 0 0 0 0
11 31 2 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 45 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 22 1 0 0 0 0
18 51 1 0 0 0 0
18 52 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 23 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 23 1 0 0 0 0
22 28 2 0 0 0 0
23 29 2 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 26 2 0 0 0 0
25 30 1 0 0 0 0
26 59 1 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
28 60 1 0 0 0 0
29 34 1 0 0 0 0
29 61 1 0 0 0 0
30 32 2 0 0 0 0
30 62 1 0 0 0 0
31 35 1 0 0 0 0
32 63 1 0 0 0 0
33 34 2 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 39 1 0 0 0 0
36 40 1 0 0 0 0
37 41 2 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
39 42 2 0 0 0 0
39 68 1 0 0 0 0
41 42 1 0 0 0 0
41 69 1 0 0 0 0
43 70 1 0 0 0 0
43 71 1 0 0 0 0
43 72 1 0 0 0 0
44 73 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
4.2 InChl
InChI=1S/C30H31F4N3O6S/c1-41-26-7-5-22(44(39,40)37-9-8-19-14-27(42-2)28(43-3)15-20(19)18-37)17-25(26)35-10-12-36(13-11-35)29(38)23-6-4-21(31)16-24(23)30(32,33)34/h4-7,14-17H,8-13,18H2,1-3H3
4.3 InChlKey
QVIIZVVDZZHGCB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)S(=O)(=O)N2CCC3=CC(=C(C=C3C2)OC)OC)N4CCN(CC4)C(=O)C5=C(C=C(C=C5)F)C(F)(F)F
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
