3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
113115 0 1 0 0 0 0 0999 V2000
-5.9259 1.0756 1.2620 Si 0 0 0 0 0 0 0 0 0 0 0 0
-2.0452 -3.1124 -1.2811 Si 0 0 0 0 0 0 0 0 0 0 0 0
6.0752 0.0581 0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4864 0.6127 -0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8395 -1.4514 -1.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6519 -2.2093 2.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4963 -3.0063 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7212 2.1929 0.1952 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8354 2.6360 -0.9955 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1007 2.1712 -0.5072 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2953 1.7240 -2.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 1.5460 -1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5952 3.2452 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 2.7548 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2278 1.4664 0.2336 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3462 0.7948 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1300 3.4514 1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1857 3.7223 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5945 1.8795 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3730 2.0981 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9987 2.2487 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7870 -0.6480 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0195 1.5912 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5921 -2.1403 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4378 1.7405 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1133 0.3876 -0.5904 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8403 0.6544 -2.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5465 -0.6739 -2.2776 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0027 -0.5021 -1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1334 -2.5152 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7503 0.7462 1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6141 -3.9633 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1431 0.9636 -3.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6208 2.9218 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9169 0.1606 2.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1212 -3.7690 -3.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6453 -3.5887 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1252 1.1722 3.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0577 -0.7586 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6181 1.5450 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 -5.4922 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5052 -3.4604 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7130 -3.6607 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2671 -2.5015 2.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8902 -2.1074 3.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1345 3.6546 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3988 3.2180 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 2.1652 -3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 0.7458 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0587 0.4849 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3814 2.0687 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1917 2.9557 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9955 4.2078 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1702 1.7470 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4910 -0.0034 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9439 0.5546 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2971 0.7402 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0779 4.2919 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7782 2.5714 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3946 4.7314 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1792 3.7711 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4051 1.4955 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6978 2.9692 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7638 1.4906 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6327 1.3864 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2565 2.9164 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4305 -0.3435 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8587 -0.4377 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9427 -2.4327 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1546 -2.7215 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4361 2.3348 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0135 2.3234 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 -0.1428 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5395 -1.1741 -3.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5240 -1.4421 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5682 -0.0275 -2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0416 0.2488 -4.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 1.9382 -3.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8940 3.4676 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2089 3.3259 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5720 3.1268 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0146 -0.9218 2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8567 0.4198 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2423 0.4229 3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 -3.4430 -3.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 -4.8619 -3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0222 -3.4122 -3.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5061 -3.4846 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6283 -4.6311 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8068 -2.9607 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5625 0.6179 3.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9682 2.2416 3.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1879 0.9757 3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4980 -1.3747 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8155 -1.1147 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1229 -0.9587 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3989 1.2737 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6838 1.3490 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4697 2.6269 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0105 -5.9923 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 -5.9159 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7325 -5.7815 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3289 -3.9483 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 -2.3789 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4132 -3.6730 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5571 -4.1324 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9205 -2.5843 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7137 -4.0408 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0964 -3.5747 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6570 -1.9432 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5033 -2.6481 4.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0706 -1.0394 4.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8359 -2.3212 4.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 31 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
2 5 1 0 0 0 0
2 32 1 0 0 0 0
2 36 1 0 0 0 0
2 37 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 26 1 0 0 0 0
5 28 1 0 0 0 0
6 30 1 0 0 0 0
6 44 1 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 46 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 47 1 0 0 0 0
11 12 1 0 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
13 17 1 0 0 0 0
13 52 1 0 0 0 0
13 53 1 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
15 54 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
17 18 1 0 0 0 0
17 58 1 0 0 0 0
17 59 1 0 0 0 0
18 60 1 0 0 0 0
18 61 1 0 0 0 0
19 62 1 0 0 0 0
19 63 1 0 0 0 0
19 64 1 0 0 0 0
20 21 1 0 0 0 0
20 65 1 0 0 0 0
21 23 2 0 0 0 0
21 66 1 0 0 0 0
22 24 1 0 0 0 0
22 67 1 0 0 0 0
22 68 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 30 1 0 0 0 0
24 69 1 0 0 0 0
24 70 1 0 0 0 0
25 26 1 0 0 0 0
25 71 1 0 0 0 0
25 72 1 0 0 0 0
26 29 1 0 0 0 0
26 73 1 0 0 0 0
27 28 1 0 0 0 0
27 33 2 0 0 0 0
28 29 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
31 38 1 0 0 0 0
31 39 1 0 0 0 0
31 40 1 0 0 0 0
32 41 1 0 0 0 0
32 42 1 0 0 0 0
32 43 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
37 90 1 0 0 0 0
38 91 1 0 0 0 0
38 92 1 0 0 0 0
38 93 1 0 0 0 0
39 94 1 0 0 0 0
39 95 1 0 0 0 0
39 96 1 0 0 0 0
40 97 1 0 0 0 0
40 98 1 0 0 0 0
40 99 1 0 0 0 0
41100 1 0 0 0 0
41101 1 0 0 0 0
41102 1 0 0 0 0
42103 1 0 0 0 0
42104 1 0 0 0 0
42105 1 0 0 0 0
43106 1 0 0 0 0
43107 1 0 0 0 0
43108 1 0 0 0 0
44 45 1 0 0 0 0
44109 1 0 0 0 0
44110 1 0 0 0 0
45111 1 0 0 0 0
45112 1 0 0 0 0
45113 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[(1S)-1-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethoxy]propanoate
4.2 InChl
InChI=1S/C38H68O5Si2/c1-15-40-35(39)22-24-41-28(3)32-20-21-33-29(17-16-23-38(32,33)10)18-19-30-25-31(42-44(11,12)36(4,5)6)26-34(27(30)2)43-45(13,14)37(7,8)9/h18-19,28,31-34H,2,15-17,20-26H2,1,3-14H3/b29-18+,30-19-/t28-,31+,32+,33-,34-,38+/m0/s1
4.3 InChlKey
JYUVYDXFZCBMDX-LVMQTPCQSA-N
4.4 Canonical SMILES
CCOC(=O)CCOC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
4.5 lsomeric SMILES
CCOC(=O)CCO[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(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
