3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 95 0 1 0 0 0 0 0999 V2000
4.6293 -2.3904 0.3044 Si 0 0 0 0 0 0 0 0 0 0 0 0
5.4190 -1.1199 -0.4488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 1.6982 0.2519 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4767 0.5298 0.6113 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1868 1.1018 0.7592 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6842 -0.7359 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2006 -0.3318 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8315 3.0135 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8662 0.5720 -0.0082 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0230 2.0192 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5236 1.9766 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5768 3.7142 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3067 3.4881 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6759 -0.6714 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5692 1.8794 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 1.6073 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9043 -0.9397 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7444 -2.1333 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2867 2.5054 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9571 -2.4998 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4962 2.0936 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8128 0.6331 -0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1068 0.2182 -0.0765 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6082 3.0086 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9194 -1.3103 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6987 -3.7339 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2628 1.1417 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9204 2.6050 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5793 -4.0011 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4942 4.1128 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3984 -2.0586 2.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9243 -2.6200 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9904 -3.8691 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7213 -4.3512 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8334 -5.1522 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5930 0.5071 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2432 1.0109 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8540 -1.5409 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9622 -1.1144 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 -1.0049 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8033 -0.3899 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3392 3.7287 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4979 2.8407 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7826 0.5387 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 1.0705 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4736 2.4015 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7494 2.6944 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3974 3.3488 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 4.7890 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4110 4.0090 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5109 3.9624 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9895 -0.5576 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0611 -1.5761 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1555 2.7459 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6225 1.8532 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5569 2.0475 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2969 0.5442 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5795 -1.1173 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5341 -0.0460 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0858 -1.9385 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0887 -3.0118 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1328 3.5707 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6022 -2.7175 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9135 0.4497 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0234 -0.0309 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9848 0.3062 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4736 -0.4627 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8284 -1.5823 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2182 -0.9762 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0941 -3.5675 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5367 -3.9890 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0277 -4.5984 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1680 0.8548 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5037 1.0050 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8544 2.7630 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7426 3.2363 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5574 4.3927 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3444 4.7654 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3594 -1.8609 2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7498 -1.1919 2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9307 -2.9118 2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 -2.4355 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5503 -3.6350 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1917 -1.9436 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5693 -3.0672 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5585 -4.7984 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9517 -3.6606 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2854 -5.2826 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2555 -3.5689 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7474 -4.4944 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3889 -6.0919 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8353 -5.3277 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7257 -4.9773 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 29 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 36 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 38 1 0 0 0 0
6 39 1 0 0 0 0
7 40 1 0 0 0 0
7 41 1 0 0 0 0
8 12 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 44 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 13 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 17 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
15 56 1 0 0 0 0
16 19 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 20 1 0 0 0 0
18 60 1 0 0 0 0
18 61 1 0 0 0 0
19 21 2 0 0 0 0
19 62 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 63 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
23 27 1 0 0 0 0
23 66 1 0 0 0 0
24 28 1 0 0 0 0
24 30 2 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
27 28 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
32 84 1 0 0 0 0
33 85 1 0 0 0 0
33 86 1 0 0 0 0
33 87 1 0 0 0 0
34 88 1 0 0 0 0
34 89 1 0 0 0 0
34 90 1 0 0 0 0
35 91 1 0 0 0 0
35 92 1 0 0 0 0
35 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
4.2 InChl
InChI=1S/C33H58OSi/c1-24(2)13-11-14-26(4)30-20-21-31-27(15-12-22-33(30,31)8)17-18-28-23-29(19-16-25(28)3)34-35(9,10)32(5,6)7/h17-18,24,26,29-31H,3,11-16,19-23H2,1-2,4-10H3/b27-17+,28-18+/t26-,29+,30-,31+,33-/m1/s1
4.3 InChlKey
DWIUSINKAVTSCC-CECGAKQYSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O[Si](C)(C)C(C)(C)C)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](CCC3=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
