3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
1.6401 -1.1711 0.6971 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2041 -2.5772 1.4029 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.0549 1.4934 0.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2158 1.2905 -1.7561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7564 0.6315 -0.3824 N 0 0 3 0 0 0 0 0 0 0 0 0
-4.9797 0.4401 0.2008 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8863 -0.4789 -0.3610 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 1.4311 1.1848 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8124 -0.5428 -0.0174 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.6066 -0.0509 1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5411 1.8030 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1977 1.6683 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4362 -0.6958 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2710 -0.7336 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9001 -1.8307 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5346 0.8100 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3735 0.5050 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3359 -1.8265 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0520 -0.7417 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6189 0.1256 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 0.4062 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3086 -0.4362 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0951 0.4873 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6005 0.5983 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 -1.4028 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2533 -0.7827 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3195 1.5806 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5840 2.0090 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9502 0.2835 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3628 -0.4145 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 -0.3327 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9215 2.4090 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8357 2.4364 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7828 2.1129 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2131 2.3896 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9186 -1.5305 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4835 -0.9047 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3608 -2.7257 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6283 1.6858 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8258 -2.7315 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1334 -0.7347 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4061 -0.0662 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7116 -1.4515 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9666 0.1638 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6549 1.4923 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7186 0.9579 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3398 -0.7056 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8989 -1.4592 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0564 -1.2453 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3789 1.6639 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8752 2.5784 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2529 1.2610 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 25 2 0 0 0 0
3 17 2 0 0 0 0
4 21 2 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 27 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
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z)-3-(3-methylbutyl)-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
4.2 InChl
InChI=1S/C20H25N3O2S2/c1-13(2)6-7-22-19(25)17(27-20(22)26)12-21-9-14-8-15(11-21)16-4-3-5-18(24)23(16)10-14/h3-5,12-15H,6-11H2,1-2H3/b17-12-/t14-,15-/m0/s1
4.3 InChlKey
AMXRKWNJBSHPDX-BWPQUKDSSA-N
4.4 Canonical SMILES
CC(C)CCN1C(=O)/C(=C/N2C[C@@H]3C[C@@H](C2)C4=CC=CC(=O)N4C3)/SC1=S
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
