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
1.8313 -2.4558 1.7056 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1832 -4.1754 0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5517 2.1533 0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9874 -2.3623 -0.9313 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2146 1.0612 1.5608 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3173 -0.0139 -1.5292 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8225 -0.5027 0.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4329 2.4588 0.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1397 -0.0387 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1744 0.0681 -0.8680 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6056 -0.0925 -0.5618 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6063 1.8195 -0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 -1.9466 1.4538 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4919 -1.3310 0.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5056 -3.0729 1.6180 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9248 -2.5815 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9796 -1.6976 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9032 -1.1486 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2871 -1.4388 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 1.0616 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8410 0.4089 -1.1199 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4704 -0.1809 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2120 3.3304 1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6894 0.7102 -2.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2396 1.6571 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4799 4.1139 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2142 4.1548 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7053 -0.2396 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3780 -0.7786 -2.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3415 1.0593 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 -1.1975 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0314 -1.9931 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 -3.4612 2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3024 -2.0056 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5888 -3.4426 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0108 -0.5584 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8293 -2.8433 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8370 -4.8756 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9272 0.3353 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9467 0.5875 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6113 -0.3603 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7659 3.0618 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6264 1.0888 -3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4016 -0.1880 -3.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9180 1.4696 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9938 4.3991 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2626 5.0192 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1813 3.4960 2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7005 3.5836 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0566 5.0734 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6261 4.4234 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8261 -1.0029 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2773 -0.0727 -3.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4416 -0.9726 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8984 -1.7103 -2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8593 1.4214 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4092 0.9285 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2211 1.8473 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0063 2.6192 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2610 1.1592 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 37 1 0 0 0 0
2 15 1 0 0 0 0
2 38 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 22 2 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 22 1 0 0 0 0
10 39 1 0 0 0 0
11 19 1 0 0 0 0
11 21 1 0 0 0 0
11 40 1 0 0 0 0
12 25 1 0 0 0 0
12 59 1 0 0 0 0
12 60 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 36 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl N-[(1R,5R,6S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-N-(propan-2-yloxycarbonylamino)carbamate
4.2 InChl
InChI=1S/C18H30N4O8/c1-8(2)29-17(27)21-22(18(28)30-9(3)4)12-6-11(7-13(23)14(12)24)16(26)20-10(5)15(19)25/h6,8-10,12-14,23-24H,7H2,1-5H3,(H2,19,25)(H,20,26)(H,21,27)/t10-,12-,13-,14+/m1/s1
4.3 InChlKey
SNYDUHOVQJAAFL-ZRJCITRHSA-N
4.4 Canonical SMILES
C[C@H](C(=O)N)NC(=O)C1=C[C@H]([C@@H]([C@@H](C1)O)O)N(C(=O)OC(C)C)NC(=O)OC(C)C
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
