3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-4.4530 0.7661 1.8954 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7469 0.4829 -1.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4217 1.8073 1.6136 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7614 0.7096 3.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 -1.8909 -3.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7083 -5.0133 0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 -0.8009 -1.9643 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7494 0.4792 -0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8710 -0.5130 1.7553 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5374 -0.5285 -1.3642 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2961 0.6986 0.6376 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5295 -2.0900 -0.5038 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 -0.0771 -0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 0.5332 -1.6859 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8613 1.8769 -2.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6861 1.0920 -3.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6127 0.5736 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4043 3.0711 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3917 -0.8320 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6419 -1.9680 2.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7991 -1.3402 3.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3077 -1.6398 -2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3404 -2.6536 -1.5422 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1516 -3.7464 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7292 4.0878 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3193 -4.0915 0.3951 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3142 -2.7634 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2394 4.2794 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 -1.1827 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3543 4.1484 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3184 -0.5966 0.3704 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5129 0.4617 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 2.7262 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2824 1.7684 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7421 -0.0789 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0287 0.5429 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8990 1.3944 1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0041 1.1858 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4712 -0.8783 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8030 1.9135 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6690 1.4660 -3.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1638 0.6572 -3.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0303 -0.4429 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4898 3.1579 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0218 -1.0113 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6461 -1.8147 2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7900 -2.9570 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7186 -1.9119 3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5968 -0.7625 4.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3064 0.7155 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2958 -3.0617 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3124 -4.6056 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1323 -3.3681 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3141 4.8875 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 -4.5293 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 -2.1478 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2441 -2.8935 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2805 3.6171 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0385 5.2959 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5750 -1.4029 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3816 4.5339 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2014 4.7952 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0460 0.7024 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5420 0.0488 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7367 2.7918 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6398 2.3204 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2462 2.2548 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8319 1.5478 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2387 -5.1740 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 0.3298 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8898 1.6894 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4123 0.8925 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3298 2.3094 1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0114 1.2707 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0630 0.6020 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6628 2.1871 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5446 -0.9004 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2899 -1.5605 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9808 -1.3078 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 17 2 0 0 0 0
5 22 2 0 0 0 0
6 26 1 0 0 0 0
6 69 1 0 0 0 0
7 29 2 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 35 2 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 43 1 0 0 0 0
11 17 1 0 0 0 0
11 50 1 0 0 0 0
12 23 1 0 0 0 0
12 27 1 0 0 0 0
12 29 1 0 0 0 0
13 31 1 0 0 0 0
13 35 1 0 0 0 0
13 70 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
18 25 2 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 28 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 30 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
32 34 1 0 0 0 0
32 63 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
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 39 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
4.2 InChl
InChI=1S/C26H40N4O8S/c1-25(2,3)38-24(35)27-19-10-8-6-4-5-7-9-16-14-26(16,23(34)29-39(36,37)18-11-12-18)28-21(32)20-13-17(31)15-30(20)22(19)33/h7,9,16-20,31H,4-6,8,10-15H2,1-3H3,(H,27,35)(H,28,32)(H,29,34)/b9-7-/t16-,17-,19+,20+,26-/m1/s1
4.3 InChlKey
MXGKXZHTCMUVEE-JXUUZEIMSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)O)C(=O)NS(=O)(=O)C4CC4
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)O)C(=O)NS(=O)(=O)C4CC4
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
