3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 93 0 1 0 0 0 0 0999 V2000
-3.3237 2.7425 0.0809 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 1.1379 -1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8694 1.7176 2.2061 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9596 -2.0928 -3.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6346 1.7938 0.9277 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0675 -1.7438 -1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7495 0.1530 -0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9798 -2.7259 1.1504 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6450 -1.3073 0.3824 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3695 -0.7924 -1.0659 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8699 -0.5242 -1.4219 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5258 -0.2184 1.5231 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0431 -1.8232 -1.0973 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7174 -2.5282 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1089 -1.8138 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3225 0.7230 -0.6126 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2475 -2.2934 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1370 -1.8390 -1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0773 1.1974 1.1229 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2172 -2.5119 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 2.2764 0.7364 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2326 1.9736 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7493 -0.2051 -2.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1473 -0.7107 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4613 -1.7419 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7059 3.6437 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0144 2.4890 1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 1.6593 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4960 3.6778 2.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0786 2.0364 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7823 2.4834 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0025 0.9781 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9948 3.0621 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5764 3.2442 -2.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2963 -1.1592 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1173 -1.8100 1.2319 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4251 -2.4909 1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2729 -3.0904 3.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9317 -3.5663 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9521 0.1097 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 -0.1361 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 -2.6228 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7999 -2.8472 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 -3.4043 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3872 -2.4966 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8150 -0.9747 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1288 0.3928 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7103 -3.2393 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8053 -1.5913 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7941 1.1061 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0050 -3.5816 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1975 -2.3514 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9473 1.9447 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6115 2.8524 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 0.2035 -3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8725 -1.1000 -3.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5015 0.5269 -3.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 -0.0498 3.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7954 -1.7059 3.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2405 -0.7479 2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9796 -1.0969 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9123 -2.7374 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6673 -1.3854 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5508 3.5176 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 4.0635 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0601 4.3974 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6829 1.6405 2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2742 1.9624 2.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7903 3.7354 3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 4.6104 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 2.7874 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4270 1.1278 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4006 0.6138 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0424 0.7917 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1657 2.5685 0.7502 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9093 2.9386 -0.8062 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8803 4.1365 -0.0252 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7910 2.8121 -2.9007 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4948 3.2102 -2.8719 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3451 4.3031 -2.1064 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9938 0.5244 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8519 -1.0271 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2025 -1.7169 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8127 -3.1547 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1343 -2.1992 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6007 -3.9543 3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8856 -2.3456 3.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2444 -3.4279 3.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8501 -4.0248 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1697 -3.1427 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1955 -4.3645 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
2 16 1 0 0 0 0
2 28 1 0 0 0 0
3 19 1 0 0 0 0
3 68 1 0 0 0 0
4 18 2 0 0 0 0
5 28 2 0 0 0 0
6 35 2 0 0 0 0
7 32 1 0 0 0 0
7 35 1 0 0 0 0
7 81 1 0 0 0 0
8 36 1 0 0 0 0
8 84 1 0 0 0 0
8 85 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 19 1 0 0 0 0
12 24 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 20 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 22 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 29 2 0 0 0 0
27 67 1 0 0 0 0
28 30 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 82 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 83 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
39 91 1 0 0 0 0
M ISO 6 75 2 76 2 77 2 78 2 79 2 80 2
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3S,4S,6R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-yl]sulfanylacetate
4.2 InChl
InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19?,20-,22+,24+,25-,26-,29+,30?,31-/m0/s1/i6D3,7D3
4.3 InChlKey
LLYYNOVSVPBRGV-ZYJNAGOASA-N
4.4 Canonical SMILES
CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(CNC(=O)[C@@H](C(C)C)N)(C([2H])([2H])[2H])SCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CCC(C1([C@@H]2C(=O)CC3)C)C)C)O)(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
