3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-7.3414 -3.0375 0.1286 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8194 -0.9243 -1.2040 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9885 2.0376 -0.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7747 2.2140 0.8082 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.8162 0.2885 0.1502 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.7821 1.0206 -1.8184 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 -0.2545 0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9606 -2.2652 0.2415 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7366 -3.2969 0.5331 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 2.0531 0.6960 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8045 1.1729 -0.4581 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8966 1.4148 1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2213 0.9037 1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1407 2.9076 -0.3477 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7712 0.3046 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 2.4615 -1.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3883 2.7008 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9534 0.0259 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4167 2.8892 2.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 1.2432 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6845 -1.2298 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 1.0564 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8082 -1.4308 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0256 -0.6921 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 -2.6635 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0370 -1.4624 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0731 -2.0748 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1946 0.0433 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2811 -2.7527 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4174 -0.6327 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4611 -2.0207 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6895 3.0531 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2789 1.8282 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 0.5781 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 2.1329 2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3330 3.9874 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9156 1.7406 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6730 0.1845 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0273 2.7745 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6176 2.9257 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8395 3.3070 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8287 3.0884 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6409 0.8801 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6033 -0.1462 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1087 0.5054 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8545 3.8921 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7434 2.3140 2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6653 2.9814 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3829 0.6202 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3865 0.8602 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 -1.5245 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1822 -1.2815 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5157 -3.3910 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5595 -3.1383 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8084 -0.8264 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1986 1.1161 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3134 -3.8269 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3454 -0.0759 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4207 -2.5280 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 26 1 0 0 0 0
2 15 2 0 0 0 0
3 22 2 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 19 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 45 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 2 0 0 0 0
8 21 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 26 2 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 27 1 0 0 0 0
24 28 2 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
29 57 1 0 0 0 0
30 31 2 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,5aS,8aR)-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
4.2 InChl
InChI=1S/C22H28N6O2S/c1-26-17(6-7-20(29)28-11-8-15-4-2-3-5-18(15)28)12-23-22(30)21-19(26)9-10-27(21)13-16-14-31-25-24-16/h2-5,14,17,19,21H,6-13H2,1H3,(H,23,30)/t17-,19+,21-/m0/s1
4.3 InChlKey
WGUBQHLNURHEHV-DSKINZAPSA-N
4.4 Canonical SMILES
CN1[C@@H]2CCN([C@@H]2C(=O)NC[C@@H]1CCC(=O)N3CCC4=CC=CC=C43)CC5=CSN=N5
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
