3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
-0.9946 -2.5183 -0.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9023 3.4343 2.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9567 -2.6348 -1.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 -3.6574 -0.5452 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1698 -0.2285 -0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 1.8970 -2.1309 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5036 -0.8237 -1.0173 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8634 1.3313 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 0.7667 -2.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6993 2.0196 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1138 -2.5456 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 -0.6783 -2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7462 -2.1138 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6504 2.3636 -0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2268 -1.7157 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0148 -1.1775 1.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3669 1.2714 -2.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 -0.8931 1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2850 -1.8026 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5721 2.3841 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8102 -1.5733 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2710 -2.8294 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1729 3.0568 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4399 -0.3727 3.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0637 3.0777 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2562 0.0244 1.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2882 3.4079 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0742 -1.3639 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9351 -0.4462 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5269 0.2467 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2736 3.0675 1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5206 -0.9742 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9834 1.3971 -2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1181 0.8147 -3.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2761 -3.6074 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1874 -2.4915 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5739 -1.3268 -2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3139 -1.0482 -2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1951 -2.0625 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1421 -0.6641 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 0.8392 -3.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2588 1.9988 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9015 -0.2604 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6132 2.1065 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 3.3133 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1592 -0.6230 3.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3491 0.7003 2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4870 -0.5380 3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9871 0.5881 2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6685 3.9458 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 -1.9415 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1920 0.9653 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 3.4277 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7404 3.5600 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3993 1.9797 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5346 -0.6736 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5507 -2.0497 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8667 -0.7311 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 25 1 0 0 0 0
2 31 1 0 0 0 0
3 19 2 0 0 0 0
4 22 2 0 0 0 0
5 29 1 0 0 0 0
5 32 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 42 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 17 2 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 2 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 2 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 24 1 0 0 0 0
17 41 1 0 0 0 0
18 21 2 0 0 0 0
18 26 1 0 0 0 0
20 25 2 0 0 0 0
20 44 1 0 0 0 0
21 28 1 0 0 0 0
23 27 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
26 30 2 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 29 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
4.2 InChl
InChI=1S/C25H26N2O5/c1-15-19-6-4-18(31-3)13-23(19)32-25(29)20(15)7-9-24(28)26-11-10-16-14-27-22-8-5-17(30-2)12-21(16)22/h4-6,8,12-14,27H,7,9-11H2,1-3H3,(H,26,28)
4.3 InChlKey
UWLUEPKMJMMCIS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OC)CCC(=O)NCCC3=CNC4=C3C=C(C=C4)OC
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
