3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-4.0837 -3.2032 -1.0795 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1689 -3.2809 0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5873 -4.5457 -0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -0.7118 1.5922 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2240 2.7795 2.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1678 0.5606 -1.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7123 5.1948 -1.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2595 -1.0173 0.3301 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4427 -1.0012 -0.5601 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 4.0041 0.5076 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9870 2.8838 -1.3480 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 -1.6339 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9125 -1.1090 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 -0.8961 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9431 -1.5144 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6628 -1.3990 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8068 -2.8832 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9790 -2.6349 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0759 -3.3571 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7725 0.3159 -0.0516 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0051 0.4174 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1888 1.5975 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2709 0.4346 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9136 -4.4908 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2471 -1.6748 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3386 1.3792 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7439 2.8279 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8266 1.6038 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7509 -0.6096 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5724 4.1073 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 5.2651 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6498 2.9609 -2.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8048 -0.3693 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2391 -1.4770 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9131 -0.0201 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9659 -2.6014 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 -1.0917 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 -3.4682 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2443 0.4855 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5429 0.3588 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4852 1.4333 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8542 0.3271 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4337 -0.0709 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1452 -1.4640 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6444 -4.5639 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0457 -5.3481 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8497 1.2497 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5641 2.3837 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2615 1.3264 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1820 -0.5490 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8069 -0.4441 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6554 -1.6245 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1848 5.7417 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 5.1286 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4196 5.9260 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3645 3.7900 -2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1763 2.0375 -2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8863 3.1606 -3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5476 -1.1540 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6697 -0.1977 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1761 0.5553 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 33 1 0 0 0 0
5 27 2 0 0 0 0
6 28 2 0 0 0 0
7 30 2 0 0 0 0
8 15 1 0 0 0 0
8 25 1 0 0 0 0
8 43 1 0 0 0 0
9 20 1 0 0 0 0
9 25 1 0 0 0 0
9 44 1 0 0 0 0
10 27 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 28 1 0 0 0 0
11 30 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 21 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
20 23 1 0 0 0 0
20 26 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 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
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2S)-butan-2-yl]-3-[2-[6-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-7-methoxy-1,3-benzodioxol-5-yl]ethyl]thiourea
4.2 InChl
InChI=1S/C22H28N4O6S/c1-6-12(2)24-21(33)23-8-7-13-9-16-18(32-11-31-16)17(30-5)14(13)10-15-19(27)25(3)22(29)26(4)20(15)28/h9-10,12H,6-8,11H2,1-5H3,(H2,23,24,33)/t12-/m0/s1
4.3 InChlKey
XJQKGLQNXVOUMG-LBPRGKRZSA-N
4.4 Canonical SMILES
CC[C@H](C)NC(=S)NCCC1=CC2=C(C(=C1C=C3C(=O)N(C(=O)N(C3=O)C)C)OC)OCO2
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
