3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 86 0 1 0 0 0 0 0999 V2000
-1.9325 -3.2616 0.3562 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8397 5.7288 0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4420 -4.1154 -0.5343 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.2837 1.3424 0.1335 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 3.9903 -0.3472 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2942 -0.5077 0.9735 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.6265 -0.9712 0.2356 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1896 -2.4512 0.8003 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6117 1.7317 2.4004 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0539 -4.2881 -0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4693 -5.2237 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8981 3.1321 0.7297 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6635 -5.9779 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8695 -5.4506 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8358 2.1402 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2484 1.9288 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 3.4542 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2794 -2.9793 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7737 0.0657 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5601 -0.0692 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4824 1.1153 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0037 -1.3767 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 0.7796 1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4308 -1.6409 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 2.4286 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3207 -3.5769 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0868 -2.1818 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1294 -0.5303 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9104 5.2743 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5252 -0.3955 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4975 -0.6976 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9791 2.0423 1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2906 -0.4308 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2995 6.1515 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1779 -0.2264 1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2501 -0.7323 -2.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6378 -0.5999 -2.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6864 -0.2959 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5657 -0.0940 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4851 -0.1720 2.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3183 -0.1287 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0603 7.0699 -2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0136 -4.8077 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7411 -5.9141 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9634 -4.6761 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1329 3.7991 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7560 -5.7635 -2.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5552 -7.0609 -1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0789 -6.1017 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7604 -5.4150 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0235 2.7026 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2609 1.4875 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1092 1.5622 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3471 1.6113 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 3.8286 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3245 3.8482 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7282 -2.3357 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3144 -2.4587 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 1.9432 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6891 1.4637 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5183 1.5952 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6406 0.7038 2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 -1.7877 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 -2.5680 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9924 1.5510 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8049 3.1008 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0296 -2.5566 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3194 -4.1872 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3502 -3.5188 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4205 -0.8014 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 6.0562 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7577 -0.8618 -3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2060 -0.6298 -3.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2948 -0.3198 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0848 0.0409 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2189 -0.2557 3.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8297 -1.0265 2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0071 0.7923 2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3985 -0.0248 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6273 7.7267 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1151 7.1944 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 27 1 0 0 0 0
2 29 2 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
5 29 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 19 2 0 0 0 0
7 27 1 0 0 0 0
8 22 1 0 0 0 0
8 27 2 0 0 0 0
9 32 3 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 43 1 0 0 0 0
11 13 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 17 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 24 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 32 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 34 1 0 0 0 0
30 33 1 0 0 0 0
30 35 2 0 0 0 0
31 36 1 0 0 0 0
31 70 1 0 0 0 0
33 37 1 0 0 0 0
33 38 2 0 0 0 0
34 42 2 0 0 0 0
34 71 1 0 0 0 0
35 39 1 0 0 0 0
35 40 1 0 0 0 0
36 37 2 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
38 41 1 0 0 0 0
38 74 1 0 0 0 0
39 41 2 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
41 79 1 0 0 0 0
42 80 1 0 0 0 0
42 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
4.2 InChl
InChI=1S/C33H39N7O2/c1-4-30(41)40-19-18-39(20-25(40)13-15-34)32-27-14-17-38(29-12-6-10-24-9-5-8-23(2)31(24)29)21-28(27)35-33(36-32)42-22-26-11-7-16-37(26)3/h4-6,8-10,12,25-26H,1,7,11,13-14,16-22H2,2-3H3/t25-,26-/m0/s1
4.3 InChlKey
YRYQLVCTQFBRLD-UIOOFZCWSA-N
4.4 Canonical SMILES
CC1=C2C(=CC=C1)C=CC=C2N3CCC4=C(C3)N=C(N=C4N5CCN(C(C5)CC#N)C(=O)C=C)OCC6CCCN6C
4.5 lsomeric SMILES
CC1=C2C(=CC=C1)C=CC=C2N3CCC4=C(C3)N=C(N=C4N5CCN([C@H](C5)CC#N)C(=O)C=C)OC[C@@H]6CCCN6C
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
