3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
1.2134 2.8906 -1.5800 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2379 0.3588 1.8731 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4578 -1.2328 -1.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8234 -1.8530 1.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8668 -1.0449 1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8079 1.0901 0.2301 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9154 0.9869 -0.8367 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7393 -0.3050 0.1921 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7851 1.2081 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 1.5505 1.0835 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1607 -0.8040 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3854 -0.8820 -2.0082 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9072 -0.7224 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1280 -0.8946 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7077 2.6897 2.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3205 1.8772 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2621 -1.9232 -3.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2938 2.9004 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6854 1.5328 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4846 -0.1951 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8659 -0.3412 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6402 -1.2065 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4083 -1.5099 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7907 0.7316 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1826 -2.3752 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5666 -2.5268 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6535 1.4878 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8974 1.7360 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 -1.7985 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3880 -0.1613 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6198 0.0939 -2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 3.6183 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4771 2.4240 2.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7922 2.8882 2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1130 -2.9239 -2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1855 -1.9666 -3.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4295 -1.6944 -3.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0552 3.6327 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5451 1.4928 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5600 -1.1539 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4843 -1.6453 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8355 0.4997 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7170 0.8464 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5600 1.6860 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 -3.1713 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9886 -3.4379 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 16 1 0 0 0 0
6 19 2 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,8-dimethyl-3-[2-(2-methylanilino)-1,3-thiazol-4-yl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
4.2 InChl
InChI=1S/C19H20N2O4S/c1-11-6-4-5-7-13(11)20-17-21-14(9-26-17)18(3)10-19(16(23)25-18)8-12(2)24-15(19)22/h4-7,9,12H,8,10H2,1-3H3,(H,20,21)
4.3 InChlKey
ZCVUCXZVBWBEDO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC2(CC(OC2=O)(C)C3=CSC(=N3)NC4=CC=CC=C4C)C(=O)O1
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
