3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 75 0 1 0 0 0 0 0999 V2000
7.3486 -0.2514 1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7721 1.5511 -0.0670 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0719 1.1046 0.6456 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2723 0.9269 0.8913 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7779 -0.3492 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2453 -0.4982 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5560 3.0779 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3614 1.2343 -0.1525 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6764 1.2179 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6941 0.9870 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8824 3.4414 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9544 2.7020 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8644 2.6798 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4216 0.3156 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6080 0.2918 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9975 -0.6725 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 0.6166 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0578 -1.5953 0.2629 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8799 -0.3107 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3857 -1.4844 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2974 0.0674 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4931 -3.0207 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 -1.7442 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3443 -0.7074 -0.0832 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6400 -2.5366 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0708 -2.2128 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9505 -0.0588 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4577 -2.4410 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5682 -2.3311 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1751 1.6864 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1818 1.4163 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1927 -0.5494 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 -1.0973 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1084 -0.9301 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0664 -1.1694 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7606 3.5082 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2326 3.5646 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2066 0.9531 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3380 1.5547 -2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3186 1.0418 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 -0.0630 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0242 4.5230 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0265 3.2235 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9616 3.1218 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9151 2.9742 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8603 3.1082 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8943 2.7355 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2715 3.3214 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7274 0.4831 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3330 -0.7370 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6959 -0.8400 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2619 1.6477 -0.3414 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2625 -1.3193 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1949 -1.7593 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4417 -0.1432 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4572 1.1438 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3859 -3.4134 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1389 -3.7021 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5067 -3.0522 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3430 -0.5160 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5230 -2.3117 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4722 -3.6150 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7690 -2.7285 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2368 -2.6002 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9035 -0.0141 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2720 0.6461 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1249 0.2907 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1709 -3.4869 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4089 -2.2974 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6327 -2.2750 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4128 -3.4027 -0.9572 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8590 -1.7862 -1.6510 H 1 0 0 0 0 0 0 0 0 0 0 0
7.5398 0.7019 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 73 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 30 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 11 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 38 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 16 2 0 0 0 0
14 49 1 0 0 0 0
15 17 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
17 19 2 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 1 0 0 0 0
23 29 2 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
M ISO 3 52 2 71 2 72 2
4. 国际命名与标识
4.1 IUPAC Name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-deuterioethylidene]-4-(dideuteriomethylidene)cyclohexan-1-ol
4.2 InChl
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1/i4D2,13D
4.3 InChlKey
MECHNRXZTMCUDQ-OQGZBSKRSA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
4.5 lsomeric SMILES
[2H]C(=C\1CC[C@@H](C/C1=C(\[2H])/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C)O)[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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 麦角 |
Ergot |
Claviceps purpurea |
| 松蕈 |
Pine Mushroom |
Tricholoma matsutake [Syn. Armillaria matsutake] |
| 椰子瓤 |
Coconut Albumen |
Cocos nucifera |
7. 相关靶点
8. 相关疾病
