3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
0.2262 -0.7155 0.8810 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6091 1.7909 0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6550 2.9611 0.1602 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7375 1.0814 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7759 -0.6308 -0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2460 1.5406 -0.3334 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4300 -0.4563 0.8501 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0886 1.2443 -0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3669 -0.6284 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5119 0.6178 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5057 -1.8816 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5683 -0.6370 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6738 0.5785 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2820 0.5560 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6671 -1.8370 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2706 -1.8432 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1166 -0.5871 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5213 1.1986 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6363 -2.4784 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4725 0.5882 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 1.8746 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0430 0.6011 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2383 0.0954 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 -0.0564 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7997 -0.8831 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0835 1.1368 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4386 0.7051 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1310 -0.4976 1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4148 1.5224 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6383 0.1237 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2887 -0.7005 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8646 0.0166 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1963 -1.6645 -1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7723 -0.9475 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4380 -1.7880 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5531 0.4368 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1435 1.3382 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5175 -1.7012 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0700 -2.5922 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1549 1.5496 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1469 -2.8083 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7446 -2.7948 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 -1.5510 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9723 0.4969 -2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5201 1.4385 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1125 2.1199 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1541 -1.7870 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6714 -2.7168 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2212 -3.4029 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3734 -1.3533 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5693 -1.8187 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3271 1.8051 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9066 -1.1428 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6490 2.4601 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3381 -0.6085 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1260 0.6701 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9385 -2.3154 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7393 -1.0435 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1453 -2.5378 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 21 2 0 0 0 0
4 27 1 0 0 0 0
4 30 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 22 2 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 50 1 0 0 0 0
8 23 2 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 19 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
15 16 2 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 2 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
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
26 29 2 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 55 1 0 0 0 0
32 34 2 0 0 0 0
32 56 1 0 0 0 0
33 35 2 0 0 0 0
33 57 1 0 0 0 0
34 35 1 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(diethylamino)-3-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
4.2 InChl
InChI=1S/C27H24N4O3S/c1-3-31(4-2)20-13-10-18-16-23(26(32)34-24(18)17-20)25-29-30-27(35-25)28-19-11-14-22(15-12-19)33-21-8-6-5-7-9-21/h5-17H,3-4H2,1-2H3,(H,28,30)
4.3 InChlKey
NDIMUWGDDMVVPW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NN=C(S3)NC4=CC=C(C=C4)OC5=CC=CC=C5
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
