3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-3.1066 -0.9259 -1.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3036 1.0954 0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7260 -2.0001 0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1566 2.3227 0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -0.6225 0.6954 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2085 -4.1155 -0.2363 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2602 2.4110 -0.6961 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8337 3.6056 -0.2519 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0514 -1.0979 0.9204 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2676 -0.4725 1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4568 -1.7955 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2179 0.1258 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0937 -0.1387 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 -0.0665 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2615 0.9502 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9759 0.4440 -1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1502 1.5198 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5121 0.0327 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0048 1.2697 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 -0.6692 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5215 1.3946 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 1.3527 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9249 -0.0092 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7326 2.0547 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3113 -2.8710 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6388 -4.2310 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1812 2.0324 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0263 2.8753 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3086 1.4348 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5630 3.3681 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4915 -5.2550 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9316 -4.0191 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6322 -1.8380 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9604 0.2863 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8127 -1.2535 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5768 -2.2026 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1247 -2.6412 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3787 1.1540 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 -1.6161 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8692 0.2528 -2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6551 1.6829 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 2.0077 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8525 -0.5682 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7134 3.1154 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2335 -2.4578 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3765 -2.9804 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1183 -4.9520 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8059 -4.5923 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7665 3.4862 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5781 2.0936 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4883 3.5426 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5283 0.4313 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9755 4.1832 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5875 -5.1517 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8166 -6.2085 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6403 -5.2958 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3097 -4.8858 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1476 -3.9515 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3661 -3.1127 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2168 2.3324 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 14 2 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 17 1 0 0 0 0
4 28 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
5 39 1 0 0 0 0
6 26 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 60 1 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 19 2 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 27 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
4.2 InChl
InChI=1S/C24H28N4O4/c1-28(2)8-9-31-23-12-16(19-13-25-26-14-19)4-6-21(23)27-24(29)18-10-17-11-20(30-3)5-7-22(17)32-15-18/h4-7,11-14,18H,8-10,15H2,1-3H3,(H,25,26)(H,27,29)/t18-/m0/s1
4.3 InChlKey
ROFMCPHQNWGXGE-SFHVURJKSA-N
4.4 Canonical SMILES
CN(C)CCOC1=C(C=CC(=C1)C2=CNN=C2)NC(=O)C3CC4=C(C=CC(=C4)OC)OC3
4.5 lsomeric SMILES
CN(C)CCOC1=C(C=CC(=C1)C2=CNN=C2)NC(=O)[C@H]3CC4=C(C=CC(=C4)OC)OC3
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
