3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
106107 0 1 0 0 0 0 0999 V2000
-0.4611 5.4893 2.0627 I 0 0 0 0 0 0 0 0 0 0 0 0
1.3588 -0.2787 -2.3366 Si 0 0 0 0 0 0 0 0 0 0 0 0
-1.9789 -3.1131 -0.0498 Si 0 0 0 0 0 0 0 0 0 0 0 0
-3.8718 2.1237 0.0984 Si 0 0 0 0 0 0 0 0 0 0 0 0
0.3614 0.6546 2.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4112 -0.1611 -0.9605 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9845 -0.3768 0.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7280 -1.4955 0.3174 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8877 1.0585 0.9393 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6385 0.0102 -0.3767 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8057 -0.2116 1.7636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -1.0403 0.1359 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8410 -0.5248 0.9493 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5729 -1.1127 1.0511 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4855 0.8087 1.6133 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8303 0.1915 1.8288 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6797 1.3077 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9285 1.3512 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1509 0.0075 0.8464 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4914 1.3173 1.0327 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5022 0.4923 -3.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 -4.0455 1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3140 0.0874 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 -2.0930 -2.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0204 0.5697 -2.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1657 -3.3067 -1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3440 -3.9195 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4825 1.3007 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3042 2.6391 1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 0.3773 -5.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2117 1.9861 -3.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8337 -0.2314 -4.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9105 -5.5276 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0238 -3.4242 1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 -3.9774 2.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2796 3.6392 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9901 2.7065 -1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3735 2.3060 -1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2496 0.8021 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1932 0.0949 -1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6468 -0.0583 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7091 3.6885 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9723 -0.1119 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9404 -2.0116 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 -1.2759 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3265 -1.8573 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2708 1.5664 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5251 -0.0712 2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 2.3004 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8466 0.6513 3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7966 1.6227 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7946 2.1457 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3426 -0.7742 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 1.3584 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2664 -0.7570 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 1.0280 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7803 -2.5896 -3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 -2.1545 -3.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1144 -2.6394 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0241 1.3265 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8101 -0.1734 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2462 1.1467 -3.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1757 -2.9888 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8308 -2.6976 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2111 -4.3482 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4086 -3.8856 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0225 -3.5090 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5238 -4.9813 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6867 2.7270 2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3451 0.9221 -4.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6392 -0.6643 -5.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8905 0.7990 -5.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1345 2.5650 -3.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3891 2.1290 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3377 2.4339 -4.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6869 -1.2840 -4.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5062 -0.1981 -3.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 0.2396 -4.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3361 -6.0732 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9798 -6.0390 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6131 -5.6430 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4224 -3.9413 2.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9193 -2.3649 2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7841 -3.4962 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6821 -4.3086 2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6340 -2.9716 3.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0360 -4.6295 3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1708 4.1492 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4734 4.3730 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4688 3.3528 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1085 3.3078 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6541 3.3259 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6819 1.8478 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6659 3.1620 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8902 2.6907 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3038 1.8213 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1881 0.3151 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6668 0.0688 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5081 1.6234 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6923 0.3939 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5590 -0.6462 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1238 -0.4109 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3055 3.6136 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1882 0.7010 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1069 -1.0845 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6631 -0.0405 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 42 1 0 0 0 0
2 6 1 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 9 1 0 0 0 0
4 28 1 0 0 0 0
4 36 1 0 0 0 0
4 37 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
9 20 1 0 0 0 0
10 41 1 0 0 0 0
10 43 1 0 0 0 0
11 41 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 23 1 0 0 0 0
19 53 1 0 0 0 0
20 29 1 0 0 0 0
20 54 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 41 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 38 1 0 0 0 0
28 39 1 0 0 0 0
28 40 1 0 0 0 0
29 42 2 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
37 91 1 0 0 0 0
37 92 1 0 0 0 0
37 93 1 0 0 0 0
38 94 1 0 0 0 0
38 95 1 0 0 0 0
38 96 1 0 0 0 0
39 97 1 0 0 0 0
39 98 1 0 0 0 0
39 99 1 0 0 0 0
40100 1 0 0 0 0
40101 1 0 0 0 0
40102 1 0 0 0 0
42103 1 0 0 0 0
43104 1 0 0 0 0
43105 1 0 0 0 0
43106 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
4.2 InChl
InChI=1S/C32H63IO7Si3/c1-30(2,3)41(11,12)38-24(19-20-33)27-29(40-43(15,16)32(7,8)9)28(39-42(13,14)31(4,5)6)26-23(37-27)18-17-22(36-26)21-25(34)35-10/h19-20,22-24,26-29H,17-18,21H2,1-16H3/b20-19+/t22-,23+,24+,26+,27+,28+,29-/m1/s1
4.3 InChlKey
MIEJSEPCTMXSCI-SUCSLEJPSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OC1C2C(CCC(O2)CC(=O)OC)OC(C1O[Si](C)(C)C(C)(C)C)C(C=CI)O[Si](C)(C)C(C)(C)C
4.5 lsomeric SMILES
CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2[C@H](CC[C@@H](O2)CC(=O)OC)O[C@H]([C@H]1O[Si](C)(C)C(C)(C)C)[C@H](/C=C/I)O[Si](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
