3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 0 0 0 0 0 0999 V2000
-1.7247 0.9589 -1.7719 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8615 -0.8670 1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4953 3.4372 0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3834 3.9377 1.3553 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1529 0.3179 -0.5992 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4922 1.3678 1.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4668 -0.4348 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7850 -1.7115 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5652 0.5850 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1216 -0.0751 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1644 -2.2161 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7441 -2.7695 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7915 1.3545 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8260 2.3048 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3474 0.7547 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5897 2.4534 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2017 0.3970 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7516 -0.2010 -1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3807 1.6967 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4458 -2.0476 2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 -2.9700 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5237 -3.5636 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4578 0.6178 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0880 0.7436 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4620 0.1454 -2.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3668 3.2462 1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0095 -3.9647 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5461 -4.5584 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7615 0.7960 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0631 0.5096 -1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7890 -4.7588 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3954 0.0015 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5268 -0.2094 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6463 0.5285 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7189 0.2666 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3153 2.7293 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5396 1.1973 2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2749 -3.2748 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9448 -1.7002 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1837 1.2278 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1641 0.1508 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 0.5066 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4560 -0.5674 -2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9895 1.8297 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4583 -2.3960 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7490 -2.6361 2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3730 -1.0048 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1450 -2.3584 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 -3.4201 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7641 1.1328 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1792 0.0451 -3.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0607 3.4560 2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2161 3.8131 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4194 -4.1205 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 -5.1765 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5589 -0.0479 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8508 1.7169 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2805 1.3375 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 -0.3847 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 -5.5330 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2753 1.1708 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2733 -0.9235 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6420 0.7998 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3973 -0.9995 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7884 1.3121 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9128 2.8399 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2668 2.9405 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6561 3.4493 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2742 1.7762 2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6649 0.1497 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4826 1.5681 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 29 1 0 0 0 0
2 35 2 0 0 0 0
3 4 1 0 0 0 0
3 16 1 0 0 0 0
3 53 1 0 0 0 0
4 26 2 0 0 0 0
5 30 1 0 0 0 0
5 32 1 0 0 0 0
5 61 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 20 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 21 2 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 19 2 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
17 24 1 0 0 0 0
17 42 1 0 0 0 0
18 25 2 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 27 1 0 0 0 0
21 48 1 0 0 0 0
22 28 2 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 31 2 0 0 0 0
27 54 1 0 0 0 0
28 31 1 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 34 2 0 0 0 0
33 64 1 0 0 0 0
34 35 1 0 0 0 0
34 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
4.2 InChl
InChI=1S/C31H34N4O2/c1-4-28(23-9-6-5-7-10-23)31(25-14-17-29-26(21-25)22-33-34-29)24-12-15-27(16-13-24)37-20-19-32-18-8-11-30(36)35(2)3/h5-17,21-22,32H,4,18-20H2,1-3H3,(H,33,34)/b11-8+,31-28+
4.3 InChlKey
BYAUIDXIQATDBT-GIHLFXONSA-N
4.4 Canonical SMILES
CCC(=C(C1=CC=C(C=C1)OCCNCC=CC(=O)N(C)C)C2=CC3=C(C=C2)NN=C3)C4=CC=CC=C4
4.5 lsomeric SMILES
CC/C(=C(/C1=CC=C(C=C1)OCCNC/C=C/C(=O)N(C)C)\C2=CC3=C(C=C2)NN=C3)/C4=CC=CC=C4
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
