3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
-5.5810 0.8809 -1.6504 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9209 2.1521 0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2239 5.0765 -0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9470 0.9702 -1.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9951 1.3639 0.9926 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0174 -1.7089 -0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7482 -2.1321 0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2652 -0.0175 -0.1135 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 -3.7378 0.5892 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4961 -4.9789 0.9110 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4643 0.4698 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6494 -0.4709 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5635 1.7094 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0028 0.2495 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9597 2.3446 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3097 2.0033 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0813 -0.1733 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4919 2.9372 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4533 2.7610 2.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9269 0.5591 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9391 -1.5036 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4691 -0.2246 -2.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6833 -0.0526 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6484 -1.3882 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9338 -0.4177 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9303 -1.7442 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3279 0.0298 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3239 -1.2989 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5995 0.2687 -3.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2171 -2.7636 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3941 -2.0691 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7942 -2.6307 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9219 -1.5873 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7492 3.2691 -0.0140 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2972 -3.3931 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1136 1.0318 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8936 4.1273 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 -3.9707 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0320 4.1984 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6042 4.9242 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7873 -5.0629 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5118 -0.8702 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7225 -1.3592 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2930 1.4301 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8553 2.4849 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2408 0.5708 -0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7661 -0.4816 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9325 3.1666 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0951 2.7803 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0984 1.2400 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9153 3.8658 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2871 2.4637 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5428 3.2520 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7806 3.6208 2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2651 2.1029 3.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4752 3.1439 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9752 1.6024 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7790 -2.1541 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2748 -0.9486 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5057 -0.7368 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7919 0.5303 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5021 0.3252 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2907 -0.4701 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5477 -1.0692 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9884 -2.7442 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2761 1.0301 1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 -0.6466 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7577 -2.0268 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9864 -1.2353 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5268 -0.5589 -4.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8153 0.9985 -4.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5587 0.7766 -4.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2152 -0.5898 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7286 2.9495 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 -4.1339 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7446 4.8085 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0147 3.5647 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7865 -4.1858 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7424 4.8258 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3854 3.6793 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 4.3866 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7147 5.9085 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2639 -6.0260 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 34 1 0 0 0 0
2 36 1 0 0 0 0
3 39 1 0 0 0 0
3 40 1 0 0 0 0
4 36 2 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 21 1 0 0 0 0
7 24 2 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 35 1 0 0 0 0
10 41 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 50 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 23 2 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
22 29 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
24 31 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 28 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 32 1 0 0 0 0
30 38 2 0 0 0 0
31 33 1 0 0 0 0
31 35 2 0 0 0 0
32 33 2 0 0 0 0
33 73 1 0 0 0 0
34 37 1 0 0 0 0
34 39 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
37 40 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
38 41 1 0 0 0 0
38 78 1 0 0 0 0
39 79 1 0 0 0 0
39 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
41 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R)-oxolan-3-yl] 4-[6-[5-(4-ethoxy-1-propan-2-ylpiperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C31H42N6O4/c1-4-40-31(9-12-34(13-10-31)23(2)3)25-5-6-27(32-20-25)24-19-29-28(7-11-33-37(29)21-24)35-14-16-36(17-15-35)30(38)41-26-8-18-39-22-26/h5-7,11,19-21,23,26H,4,8-10,12-18,22H2,1-3H3/t26-/m1/s1
4.3 InChlKey
SWVYYNLRVIYURK-AREMUKBSSA-N
4.4 Canonical SMILES
CCOC1(CCN(CC1)C(C)C)C2=CN=C(C=C2)C3=CN4C(=C3)C(=CC=N4)N5CCN(CC5)C(=O)OC6CCOC6
4.5 lsomeric SMILES
CCOC1(CCN(CC1)C(C)C)C2=CN=C(C=C2)C3=CN4C(=C3)C(=CC=N4)N5CCN(CC5)C(=O)O[C@@H]6CCOC6
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
