3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 89 0 1 0 0 0 0 0999 V2000
2.7466 -2.5440 0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7987 2.2808 -0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2965 1.4847 1.6508 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9161 2.0609 -0.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9007 1.8883 -1.1729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7673 2.7960 0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0976 -1.7888 0.3391 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5767 -1.3633 -0.0666 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0762 -1.5664 -0.8043 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6881 -3.0203 -0.8169 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8017 0.1076 0.4364 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8966 -0.8192 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3431 -3.1975 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2781 0.6783 0.3106 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3225 -0.4952 0.2640 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6230 -2.3312 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9235 -1.0305 -1.9126 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8766 -1.6564 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 -1.7490 1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 1.0561 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7465 -1.4319 -1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6310 0.4857 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8144 -0.0547 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5251 1.5583 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4758 1.5952 1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2767 -0.4876 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9888 1.6274 -1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9809 1.3001 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1685 -2.0858 -2.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7281 -1.0506 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3193 0.0233 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1788 0.7133 -0.4152 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4575 0.9089 0.3475 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8050 0.1415 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8495 -0.8922 2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2116 -0.0175 2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 2.8533 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9673 4.0221 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9265 -3.7487 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6280 0.0635 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 -3.9322 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3474 -3.6136 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2786 -0.9012 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1864 -2.9441 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9485 -3.0618 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 -0.2034 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6617 -2.4158 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6712 -1.3073 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1926 -2.1104 2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1295 -0.7386 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5057 -2.3814 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0103 -0.8288 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 -1.0828 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6562 -2.4547 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 1.1580 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9284 1.2014 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1825 2.5843 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4924 1.0136 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 2.3206 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3911 2.1902 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8132 -1.3077 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8960 -0.1947 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1632 0.9208 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2064 2.6265 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 -2.4561 -3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7523 -2.9339 -2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7407 -1.6534 -3.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6743 -2.0536 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4575 -1.1283 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7757 -0.7280 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2325 -0.9412 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3789 0.3058 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7907 0.7671 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3648 0.5271 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2710 1.2680 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0449 -1.1048 3.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9734 -1.8275 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8025 -0.5836 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2546 0.0311 3.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8613 0.7697 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6184 -0.9818 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 4.4474 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3908 4.7899 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 3.7041 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 20 2 0 0 0 0
3 33 1 0 0 0 0
3 34 1 0 0 0 0
4 28 2 0 0 0 0
5 32 1 0 0 0 0
5 37 1 0 0 0 0
6 37 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 40 1 0 0 0 0
12 22 2 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 26 1 0 0 0 0
17 29 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 28 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 27 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 32 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 33 1 0 0 0 0
32 74 1 0 0 0 0
33 34 1 0 0 0 0
33 75 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 38 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(1S,2R,4S,6R,10S,11S,16R)-1,2,11,15,15-pentamethyl-9,14-dioxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-7-en-6-yl]butyl] acetate
4.2 InChl
InChI=1S/C32H46O6/c1-17(14-20(36-18(2)33)26-28(5,6)38-26)32-22-15-19(34)25-29(7)12-11-23(35)27(3,4)21(29)10-13-30(25,8)31(22,9)16-24(32)37-32/h15,17,20-21,24-26H,10-14,16H2,1-9H3/t17-,20+,21+,24+,25+,26-,29+,30+,31+,32-/m1/s1
4.3 InChlKey
UUJREHQYYSZHDT-URRJHNPRSA-N
4.4 Canonical SMILES
CC(CC(C1C(O1)(C)C)OC(=O)C)C23C(O2)CC4(C3=CC(=O)C5C4(CCC6C5(CCC(=O)C6(C)C)C)C)C
4.5 lsomeric SMILES
C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)[C@@]23[C@@H](O2)C[C@]4(C3=CC(=O)[C@@H]5[C@@]4(CC[C@@H]6[C@@]5(CCC(=O)C6(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
