3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
-3.1445 -0.5120 -1.1266 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 0.5675 -0.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 -1.0632 -2.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4193 -0.7601 2.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7849 -0.0532 -0.9767 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 -1.6352 -0.5285 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1270 3.8577 -0.5284 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5285 4.2032 0.6243 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7041 0.7254 0.4725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6634 -2.3670 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0589 -1.8418 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6783 -2.1261 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9789 -3.3509 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6399 -1.6408 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9779 -0.9926 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6881 -1.2863 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3796 -3.5840 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0722 -4.0740 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7817 -1.9525 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 -3.9861 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4200 0.3349 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4971 -3.3872 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6325 0.6727 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3233 0.2484 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1052 2.0256 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3672 -0.3412 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4605 1.2298 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9047 2.5638 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9059 3.0800 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1888 2.5729 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9161 4.8302 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2628 3.4550 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7229 1.6131 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5571 2.9740 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 -1.4796 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7858 -2.6040 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8651 -0.6982 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1644 -4.1675 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1165 -5.0367 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2930 -5.0747 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4512 -0.5505 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8020 1.1008 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3773 -4.0275 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6727 -0.6867 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 0.6568 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3319 -0.1695 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3234 2.1568 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3366 3.0837 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1750 2.9375 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3235 4.3742 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7301 5.1598 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2694 5.6708 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0915 4.5154 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7122 1.1876 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4093 3.6433 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
4 16 2 0 0 0 0
5 24 1 0 0 0 0
5 41 1 0 0 0 0
6 19 1 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 31 1 0 0 0 0
8 29 2 0 0 0 0
9 27 1 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 46 1 0 0 0 0
27 30 2 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 32 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 34 2 0 0 0 0
32 53 1 0 0 0 0
33 34 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide
4.2 InChl
InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3
4.3 InChlKey
VMJFTOSOFDEKTM-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=CC3=C(C=CC4=C(C3=O)C=C(C=C4)CS(=O)(=O)NCC5=CC=CC=N5)N=C2
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
