3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 73 0 1 0 0 0 0 0999 V2000
-0.7290 1.1984 -2.4515 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8655 1.0512 -4.1528 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 -2.0967 -0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6981 1.5889 0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0987 -1.2778 1.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2638 -3.9121 -0.3559 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 4.3306 0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5180 0.8012 -0.7165 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3733 -1.2514 1.2063 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3823 1.5574 0.7057 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6400 -0.3408 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2539 2.0730 -0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6818 -0.0514 1.9702 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0306 -0.1949 2.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1874 -1.6847 -0.1458 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9606 -2.0766 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6692 1.1184 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0276 -1.3945 3.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3881 1.0830 3.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 -2.9180 -1.0273 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0084 -3.0527 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1007 2.7348 -0.1077 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0936 -1.7687 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0880 -2.7009 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 -1.0817 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 -2.1667 2.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5189 2.5948 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 -2.3721 -2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 3.1407 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3666 0.8027 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6325 2.0873 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 -1.9535 -2.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8852 -1.5075 -3.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 -0.0221 -3.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3990 3.1528 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 4.5098 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8952 0.1092 2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8174 -0.3697 1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8510 -1.6812 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4119 -3.0657 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1310 -1.6962 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2392 -1.3029 4.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9857 -1.4744 4.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8762 -2.3359 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 1.3431 4.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3222 0.9472 3.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5384 1.9431 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0692 -3.9287 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4651 -3.7576 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9989 -3.4945 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6944 3.5474 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6012 1.0903 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7362 -0.9593 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 -0.1089 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7253 -1.4720 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5901 -2.4659 3.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2373 -2.9134 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5529 -1.2056 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7184 -0.2646 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6046 2.4696 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 3.5119 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3736 -2.3562 -3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 1.1758 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8856 -1.9646 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 -1.7804 -4.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8129 -2.0869 -3.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0318 0.1179 -4.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6709 0.3263 -2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4826 3.0626 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7367 5.0964 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 4.5569 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5594 5.0642 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 27 1 0 0 0 0
2 34 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 17 2 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 29 2 0 0 0 0
8 30 2 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
9 41 1 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
10 52 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 59 1 0 0 0 0
12 29 1 0 0 0 0
12 31 1 0 0 0 0
12 63 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 39 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 40 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 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 21 1 0 0 0 0
20 28 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
22 51 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 32 2 0 0 0 0
28 62 1 0 0 0 0
30 31 1 0 0 0 0
31 35 2 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 36 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
4.2 InChl
InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1
4.3 InChlKey
OHRURASPPZQGQM-GCCNXGTGSA-N
4.4 Canonical SMILES
CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C
4.5 lsomeric SMILES
C/C=C\1/C(=O)N[C@H](C(=O)O[C@H]\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C
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
