3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 74 0 1 0 0 0 0 0999 V2000
-6.7160 0.9863 1.8794 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0898 -1.4665 -0.1891 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4607 -0.7471 -0.1725 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2239 -0.3825 0.4991 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1189 0.7165 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 0.9008 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 -2.7495 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5476 -1.3388 -1.0584 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2076 -0.8271 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6352 -1.7853 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4119 -3.2288 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3482 -2.1252 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6832 -0.3379 -1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1344 -2.5919 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2674 -0.1680 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3615 0.2117 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4469 1.2553 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6251 -0.6270 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2161 1.7984 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6871 0.0326 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1012 -0.4562 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2384 2.4713 1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3147 2.7860 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5689 1.2839 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0372 0.6508 0.5309 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4884 2.3887 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9360 1.9076 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7317 1.4420 -1.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8192 -0.7315 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 -0.2529 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7037 1.4327 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2754 0.9396 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4399 1.7905 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0674 1.0286 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4972 -2.5721 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 -3.5694 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1511 -1.6285 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 -0.9476 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4299 -2.0312 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1765 -2.6495 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4101 -4.0642 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8109 -3.6280 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3470 -2.5578 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0849 -1.9170 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4416 -0.8373 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3187 0.4912 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0951 -2.8609 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 -3.4571 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3000 -2.4637 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0652 0.7846 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8281 -0.6128 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6259 0.6541 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9889 2.0946 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1730 0.8089 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8395 -1.5355 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6899 0.9557 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4826 -0.8452 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1132 -1.2890 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6475 3.2456 1.2868 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7793 2.9451 2.6145 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5512 1.7470 2.2353 H 1 0 0 0 0 0 0 0 0 0 0 0
7.8968 3.6621 -0.0816 H 1 0 0 0 0 0 0 0 0 0 0 0
8.8642 3.1325 1.3072 H 1 0 0 0 0 0 0 0 0 0 0 0
9.0329 2.3132 -0.2524 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.0720 0.2903 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1320 2.7663 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4630 3.2387 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5334 2.7146 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3463 1.6979 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6790 2.3878 -2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1124 0.6392 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8029 0.1771 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 72 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 29 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 18 1 0 0 0 0
15 50 1 0 0 0 0
16 17 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 19 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 20 2 0 0 0 0
18 55 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
25 27 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
M ISO 6 59 2 60 2 61 2 62 2 63 2 64 2
4. 国际命名与标识
4.1 IUPAC Name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
4.2 InChl
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1/i1D3,2D3
4.3 InChlKey
QYSXJUFSXHHAJI-HCXPDEKJSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)C([2H])([2H])[2H]
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
