3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 77 0 1 0 0 0 0 0999 V2000
8.4466 0.7212 0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8930 1.0333 -0.3253 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2306 0.2699 -0.4829 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1082 0.0008 0.5214 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7980 -1.1919 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3564 -1.3180 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0005 2.3441 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1924 0.7978 -1.5376 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2750 0.4966 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2390 1.3202 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 2.8769 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 1.8216 1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4557 -0.0879 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5328 2.2645 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4138 -0.1406 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1911 -0.1981 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4667 -1.0728 -0.3115 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7196 0.3687 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1186 -1.3150 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4324 -0.4670 -1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8605 -0.2689 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1449 -1.9781 2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7089 -0.0544 1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2121 0.3138 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8929 -1.5462 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1532 0.3103 -0.3051 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8538 -1.6118 -1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2396 -1.0848 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1538 -2.6043 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7138 0.3033 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6102 -0.1076 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 -1.4512 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 -1.8905 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 -1.4598 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2457 -2.1815 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4845 3.1482 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5933 2.1811 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7361 0.7486 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8093 1.6199 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7493 2.1313 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2548 0.4461 -2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2549 3.7335 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9087 3.2595 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2332 2.2869 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8512 1.6369 2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1991 -1.0921 -1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1172 0.3414 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7111 2.4581 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7654 2.9402 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4496 2.5466 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 -1.0483 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4496 0.8023 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5216 -0.6459 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1732 -2.0606 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8262 1.3073 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9484 -2.0184 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4078 -0.9628 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5881 0.6037 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0701 -0.6063 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6583 -2.8468 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6831 -2.3289 2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3706 -1.2857 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1903 -0.2969 2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9387 0.6970 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4707 0.3981 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1274 1.3386 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6612 -0.2645 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8059 1.0272 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9527 -2.6374 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4472 -1.0140 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7312 -1.7734 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8827 -1.0551 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2128 -3.5396 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5115 -2.6007 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3609 1.6132 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 75 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 16 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 18 1 0 0 0 0
15 51 1 0 0 0 0
16 17 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 54 1 0 0 0 0
18 21 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 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 26 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 27 1 0 0 0 0
25 29 2 0 0 0 0
26 28 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
4.2 InChl
InChI=1S/C28H46O/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/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
4.3 InChlKey
DIPPFEXMRDPFBK-JPWDPSJFSA-N
4.4 Canonical SMILES
CC(C)C(C)CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
4.5 lsomeric SMILES
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)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
| 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] |
7. 相关靶点
8. 相关疾病
