3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
-2.3360 0.5659 1.6091 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8147 -4.2850 -0.5122 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 -3.3734 -0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8292 0.1987 0.7663 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3407 -0.6685 -0.4365 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 -1.9778 0.2885 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -1.8331 0.8008 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6894 -0.9416 -2.3451 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2830 -2.1628 -2.0635 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3886 2.9632 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3185 2.4731 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0722 2.7151 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0417 0.9615 -1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5560 1.3499 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9683 0.5549 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 1.3425 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0797 0.0207 2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7189 1.1108 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2807 -0.7444 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2009 -0.2089 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4577 -0.7715 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 0.4472 3.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6675 2.5548 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8989 2.1364 -2.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8356 3.5569 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1718 0.2644 4.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4584 3.3529 -1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3931 -2.6195 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5007 -3.0282 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4713 -3.9541 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2085 2.4415 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6270 4.0325 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2567 2.7024 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5227 3.0209 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2391 2.8465 2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3274 3.4562 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9558 0.4092 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 0.6948 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9792 0.5866 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3152 -1.0369 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6398 1.4979 2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0016 -0.1399 2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9615 2.7278 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6092 1.9917 -3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2670 4.5104 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3861 -0.7839 4.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3056 0.5731 5.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 0.8683 4.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5991 4.1474 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0076 -1.6877 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9701 -4.8915 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0289 -3.5454 1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 28 1 0 0 0 0
2 30 1 0 0 0 0
3 29 2 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
5 21 2 0 0 0 0
6 19 1 0 0 0 0
6 28 2 0 0 0 0
7 21 1 0 0 0 0
7 29 1 0 0 0 0
7 50 1 0 0 0 0
8 9 2 0 0 0 0
8 20 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
16 18 1 0 0 0 0
16 23 2 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 24 2 0 0 0 0
19 20 2 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
29 30 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
4.2 InChl
InChI=1S/C21H22N6OS2/c1-2-11-27-15-9-5-3-7-13(15)18-19(27)24-21(26-25-18)29-12-17(28)23-20-22-14-8-4-6-10-16(14)30-20/h3,5,7,9H,2,4,6,8,10-12H2,1H3,(H,22,23,28)
4.3 InChlKey
CTCRADJXWVDTGQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)NC4=NC5=C(S4)CCCC5
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
