3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-7.8539 1.1382 -0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1720 0.4293 0.1643 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6815 0.5899 -0.1509 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1745 0.7954 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5868 -1.0006 0.2924 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0805 -1.0591 -0.0703 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5216 -0.6444 -0.4965 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2354 1.5477 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6677 0.1068 0.6559 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2213 1.8294 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4408 -2.0414 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2666 1.4287 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8991 -1.9561 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9807 -0.4267 -0.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1525 -0.3006 0.4554 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6716 -2.2875 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6659 2.0790 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1383 -1.8364 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1056 -1.0760 -1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5570 0.8577 -0.6560 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3662 0.2181 2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1891 0.3772 1.3443 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8922 -1.6220 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6260 -0.0997 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1060 1.8980 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0794 0.1999 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5049 -0.2526 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5985 0.7901 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7388 -1.5144 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8099 1.6067 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9421 0.2253 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 1.8022 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4320 0.0629 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6629 -1.2746 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5447 -0.7092 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 2.5132 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3517 1.6362 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1667 1.6889 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 2.7251 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0608 -3.0479 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3988 -1.8973 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8214 1.5846 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 2.2836 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4343 -2.8084 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9776 -2.0507 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9832 -0.2959 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4129 -0.0787 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5892 -3.1699 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2831 -2.5820 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6973 2.3530 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0729 2.9424 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5209 -2.1533 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7632 -2.3086 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4559 -0.2841 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1480 -0.9794 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 -2.0266 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6734 0.7053 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6254 -0.6974 2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 1.0354 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6856 0.4243 2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0044 0.1394 2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5799 -2.5119 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9277 -1.4179 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8824 -1.8617 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7089 -1.1753 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3133 0.3858 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7702 1.2480 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2951 2.3396 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9995 2.2005 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0175 2.3745 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9986 1.2683 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 -0.3089 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2592 1.4752 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7379 -1.8769 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9244 -2.2196 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8790 2.0832 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5469 2.4003 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1706 0.9774 -2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4337 -0.3763 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6255 1.0403 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8108 -0.3978 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 67 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 4 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 34 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 20 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 24 1 0 0 0 0
22 25 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 65 1 0 0 0 0
24 66 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 27 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 29 2 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
4.2 InChl
InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1
4.3 InChlKey
HUNLTIZKNQDZEI-PGFZVWMDSA-N
4.4 Canonical SMILES
CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCC(=C)C(C)C)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCC(=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
