3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-6.7960 -1.3084 2.1774 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7988 3.5278 0.1792 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1441 -2.3637 -2.5851 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3295 -1.6488 -2.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7103 1.9105 0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9770 3.8115 -0.6195 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4921 3.9714 -0.2715 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5559 -2.9511 -1.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5118 -2.1398 0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1529 2.2892 -1.8404 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 -1.9412 2.5280 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0518 4.1679 1.7496 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5535 -1.9096 3.0594 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4622 -0.3897 -0.1761 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9090 -2.0958 0.6511 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3497 -0.6370 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1772 -1.4087 -1.2763 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7757 -2.6452 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5020 1.0441 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4628 -2.0616 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 1.0952 -1.5375 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1614 -2.1123 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6716 1.1537 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1019 -0.1450 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0562 3.5990 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7256 2.3607 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8503 3.5249 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2145 -2.2437 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3611 -1.6164 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 -0.4383 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3075 -1.1103 -2.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8153 -2.0310 1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3399 0.0284 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3763 2.4054 1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7543 -1.8716 3.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9970 0.0866 1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0085 1.2719 2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3616 -1.1789 -3.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4291 -0.6113 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0813 -2.6960 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7329 -0.4842 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5180 0.0652 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3614 -1.0771 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6706 -3.1342 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2671 -3.3848 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5612 1.3091 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3185 1.1695 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 -1.8549 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1183 -2.3735 -2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7802 1.0724 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6650 4.4819 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0902 3.7179 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8074 3.5848 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 4.3813 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9210 2.2917 -2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6292 0.1937 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8734 -2.0802 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3483 -0.9009 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4003 3.3286 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9936 -1.7745 4.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2700 4.0843 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9599 3.9669 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5128 1.3309 3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3169 -0.2971 -4.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2709 -2.0620 -4.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3525 -1.2111 -3.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 12 1 0 0 0 0
3 29 1 0 0 0 0
3 31 1 0 0 0 0
4 17 1 0 0 0 0
4 49 1 0 0 0 0
5 19 1 0 0 0 0
8 28 2 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 48 1 0 0 0 0
10 21 1 0 0 0 0
10 27 1 0 0 0 0
10 55 1 0 0 0 0
11 20 2 0 0 0 0
11 35 1 0 0 0 0
12 61 1 0 0 0 0
12 62 1 0 0 0 0
13 32 1 0 0 0 0
13 35 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
22 28 1 0 0 0 0
22 32 2 0 0 0 0
23 26 2 0 0 0 0
23 33 1 0 0 0 0
24 30 1 0 0 0 0
24 31 2 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 34 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 56 1 0 0 0 0
31 38 1 0 0 0 0
32 57 1 0 0 0 0
33 36 2 0 0 0 0
33 58 1 0 0 0 0
34 37 2 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
36 37 1 0 0 0 0
37 63 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4R)-4-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
4.2 InChl
InChI=1S/C25H28ClN5O5S2/c1-13-18(23-19-7-16(26)3-2-14(19)4-5-29-23)9-22(37-13)24(33)20-10-28-12-30-25(20)31-17-6-15(21(32)8-17)11-36-38(27,34)35/h2-3,7,9-10,12,15,17,21,23,29,32H,4-6,8,11H2,1H3,(H2,27,34,35)(H,28,30,31)/t15-,17-,21+,23+/m1/s1
4.3 InChlKey
LXRZVMYMQHNYJB-UNXOBOICSA-N
4.4 Canonical SMILES
CC1=C(C=C(S1)C(=O)C2=CN=CN=C2NC3CC(C(C3)O)COS(=O)(=O)N)C4C5=C(CCN4)C=CC(=C5)Cl
4.5 lsomeric SMILES
CC1=C(C=C(S1)C(=O)C2=CN=CN=C2N[C@@H]3C[C@@H]([C@H](C3)O)COS(=O)(=O)N)[C@H]4C5=C(CCN4)C=CC(=C5)Cl
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
