3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-0.8279 0.7591 0.5531 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2162 0.6202 0.6138 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8960 -0.5566 1.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2926 3.6074 -0.9543 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.7112 3.0847 1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 -1.7071 0.1379 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1362 -0.4615 -0.2844 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3265 -1.2484 -0.2218 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4446 -1.6965 0.5846 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0934 2.8968 0.0605 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.0436 -3.1146 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1168 -0.9285 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2897 -1.1395 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 0.4175 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9334 1.8612 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0907 -3.5982 -1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2633 -4.0140 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2699 -0.2103 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 -4.9669 -1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 -5.3828 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7929 2.5165 -1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7250 2.5561 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2129 -5.8594 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5193 -0.8813 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5041 0.5883 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9645 0.0132 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1396 1.8472 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4438 3.8666 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3759 3.9062 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4409 1.6192 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9015 1.0441 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2353 4.5615 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9124 0.1951 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9170 0.1545 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2621 -2.9122 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3698 -3.6542 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7622 -0.7588 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1112 -5.3379 -2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5184 -6.0776 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9504 1.9860 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8344 2.0609 1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2786 -6.9251 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 0.4156 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7879 -0.6096 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3336 4.3767 -2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2141 4.4475 1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6009 2.2241 -2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4273 1.1920 2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9633 5.6126 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
3 24 2 0 0 0 0
4 10 1 0 0 0 0
5 10 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 24 1 0 0 0 0
7 37 1 0 0 0 0
8 12 2 0 0 0 0
8 18 1 0 0 0 0
9 13 2 3 0 0 0
9 24 1 0 0 0 0
10 27 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 28 1 0 0 0 0
21 40 1 0 0 0 0
22 29 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
25 30 1 0 0 0 0
25 43 1 0 0 0 0
26 31 2 0 0 0 0
26 44 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 32 2 0 0 0 0
28 45 1 0 0 0 0
29 32 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
M CHG 2 4 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-3-[5-(4-nitrophenyl)imino-4-phenyl-1,2,4-dithiazolidin-3-ylidene]urea
4.2 InChl
InChI=1S/C22H17N5O3S2/c28-20(23-15-16-7-3-1-4-8-16)25-22-26(18-9-5-2-6-10-18)21(31-32-22)24-17-11-13-19(14-12-17)27(29)30/h1-14H,15H2,(H,23,28)
4.3 InChlKey
OLYCCRXTGOIHKW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNC(=O)N=C2N(C(=NC3=CC=C(C=C3)[N+](=O)[O-])SS2)C4=CC=CC=C4
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
