3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-6.6278 1.9757 0.8997 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 -1.2185 1.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6899 1.0670 0.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1708 2.2664 -1.4844 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8728 1.8940 0.3649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8255 -0.1921 0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5965 -0.0234 -0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 1.7457 -0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5422 0.4974 -0.5690 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2903 1.3649 0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5392 -0.9613 -0.1804 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2621 -1.7122 0.0620 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1072 1.0386 -0.7514 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3553 2.3183 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6143 1.6453 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4011 1.2967 0.5894 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2183 2.2139 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 -1.6948 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2107 -3.1910 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0257 -3.8177 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3146 2.0258 -2.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9230 1.0303 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1568 -4.1790 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2934 -3.9862 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3550 -4.8003 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3514 1.1812 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4342 2.2155 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0680 0.5574 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3029 -1.2827 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4907 0.3553 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5550 3.2214 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5175 2.4118 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 0.7473 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 2.3733 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2526 0.3824 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 3.2143 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6990 2.3525 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0693 -2.4072 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6360 -2.2567 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6407 -1.0408 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0663 -3.6409 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3334 -3.5009 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0233 -3.9766 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 1.5731 -3.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4943 1.4103 -3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2685 2.9925 -3.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5582 -3.3060 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2749 -3.5560 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2177 -4.9509 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5665 -5.7807 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1952 -4.9414 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2350 -4.1616 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0082 2.7584 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9183 2.0719 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0566 3.2387 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 13 1 0 0 0 0
4 21 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 22 2 0 0 0 0
7 26 2 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
8 53 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
4.2 InChl
InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1
4.3 InChlKey
MSHZHSPISPJWHW-PVDLLORBSA-N
4.4 Canonical SMILES
CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)NC(=O)CCl)OC)C
4.5 lsomeric SMILES
CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)NC(=O)CCl)OC)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
