3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 60 0 1 0 0 0 0 0999 V2000
0.9153 -1.0817 1.7608 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0036 2.8360 0.2497 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4468 -1.8939 0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7857 3.3872 -1.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9070 -0.5161 -0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2368 -0.5553 -0.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2076 -1.9572 -0.7758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 0.5306 0.9562 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8354 1.3046 0.1389 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1858 1.5147 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6518 4.0578 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8336 0.2277 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6425 -2.9156 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2204 2.6229 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8664 4.0577 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9910 4.1071 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2364 5.2266 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1470 -0.7385 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1205 -3.3029 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2117 -2.3698 -1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7775 -4.1092 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0160 -0.3269 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5055 -1.3447 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2355 -0.2587 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0195 -2.6364 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4797 -0.4646 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2636 -2.8423 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9937 -1.7564 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9001 -0.8029 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9909 0.7346 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0532 2.1992 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8738 2.0167 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7802 0.4601 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2004 -0.2535 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5864 4.8345 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0328 4.2596 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2623 3.0930 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5442 5.0253 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8434 4.0449 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6170 3.2516 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3355 6.1622 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 5.0760 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0951 5.4054 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9580 0.6666 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7756 -2.5801 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4981 -3.4363 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2643 -4.2478 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0855 -3.1892 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2552 -1.8399 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 -1.6825 -2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 -4.9378 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 -3.8210 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0523 -4.4723 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 0.7556 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4647 -3.4951 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9935 0.4231 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 -3.8508 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3462 -0.3009 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1534 -0.1219 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8451 -1.1474 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 14 2 0 0 0 0
5 18 2 0 0 0 0
6 22 2 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 30 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 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
25 27 2 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ditert-butyl (2S)-2-[(4-methoxyphenyl)sulfanylcarbonylamino]pentanedioate
4.2 InChl
InChI=1S/C21H31NO6S/c1-20(2,3)27-17(23)13-12-16(18(24)28-21(4,5)6)22-19(25)29-15-10-8-14(26-7)9-11-15/h8-11,16H,12-13H2,1-7H3,(H,22,25)/t16-/m0/s1
4.3 InChlKey
PLPJFVDNBKTARP-INIZCTEOSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CCC(C(=O)OC(C)(C)C)NC(=O)SC1=CC=C(C=C1)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)CC[C@@H](C(=O)OC(C)(C)C)NC(=O)SC1=CC=C(C=C1)OC
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
