3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
7.7142 0.5147 -0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9241 0.4837 -0.2739 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4455 0.3857 -0.5453 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3835 -0.4875 0.7999 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4426 0.0137 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1690 -0.5314 0.7341 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7287 0.9104 1.0213 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2438 1.8673 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1950 -0.7862 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2918 1.8352 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1936 1.6984 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0537 -1.8672 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2476 0.6748 1.2663 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8937 -1.3426 1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7238 -0.8682 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3316 -0.7833 1.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5448 -1.7974 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6025 -1.1375 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6145 1.5249 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2169 1.5524 2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3678 0.5507 -0.2386 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1895 0.9628 0.1007 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4819 -1.6998 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 -1.5878 -1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5327 0.2358 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3698 2.4745 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6794 0.8064 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9799 0.0547 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2308 -1.1469 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8406 0.4741 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0452 -2.2764 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9017 -0.7081 -2.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6807 -0.0577 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3493 0.6730 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3116 -1.0268 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4673 2.4107 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 2.4650 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5752 2.8719 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7358 1.5487 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6904 2.3986 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2073 2.1694 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6916 -2.5068 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8086 -2.3817 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5919 1.3139 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4420 -1.1936 2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8838 -2.4213 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9239 -1.4572 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7635 -0.8146 2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0742 -2.6738 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6857 -1.2182 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2324 -2.1606 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2408 -0.5620 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6264 1.1863 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1221 2.4978 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4770 0.9542 3.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6787 2.5382 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8619 1.7157 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3974 0.9505 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7731 0.5926 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5663 -1.6493 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2183 -2.7625 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2747 -1.3267 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9841 -1.6806 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4270 -1.0621 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5087 -2.6032 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8246 0.2898 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 -0.8231 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4607 3.0620 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9953 2.8757 0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8622 2.7049 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0809 1.4116 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8537 1.8595 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4127 0.7874 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2548 -1.5830 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7876 -0.0217 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6177 1.3373 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6069 -2.5803 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0579 -3.1565 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0863 -1.9844 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8942 -0.2816 -2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3029 0.0471 -3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0222 -1.5593 -3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 71 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 15 1 0 0 0 0
9 17 2 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 19 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 27 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 28 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S,6S,11R,12R,15R,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-en-6-ol
4.2 InChl
InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h11,20,22-23,25-26,32H,3,9-10,12-19H2,1-2,4-8H3/t22-,23-,25-,26+,28+,29-,30-,31+/m1/s1
4.3 InChlKey
IEUYPKKOHSWZRJ-TYYWPAKISA-N
4.4 Canonical SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@]2([C@]1(CC[C@]34[C@@H]2CC=C5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
4.5 lsomeric SMILES
-
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
