3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
7.5883 0.8410 0.6864 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8651 0.5290 -0.2013 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3998 0.6541 -0.1101 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6948 1.0334 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3803 -0.9415 -0.0839 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1744 -1.0240 0.1175 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1924 -0.6546 -0.1871 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9198 1.5770 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8834 0.0873 -0.7317 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9392 1.6981 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1781 -1.6498 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5347 1.4663 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7085 -1.6135 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7208 -0.4171 -0.2398 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3736 -0.3359 -0.6155 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8440 -2.2918 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4379 1.9000 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3139 -1.8827 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5560 -0.9928 1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1934 0.5815 0.8282 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5030 0.0820 -2.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 0.2762 -1.6103 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5223 -1.7220 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8000 -0.2145 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 1.8044 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3808 0.1715 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8393 -0.2823 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4869 0.1019 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4470 1.6088 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9362 -0.3898 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8026 0.3983 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6552 2.0855 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6226 -1.4498 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9532 -1.1519 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 2.5943 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9391 1.5015 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4504 2.6665 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7153 1.3870 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8534 -2.6935 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9582 -1.1684 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2052 1.7209 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6724 2.2564 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1431 -1.3463 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0608 -2.6282 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9461 0.0298 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7180 -0.0637 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7813 -3.1530 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3787 -2.5985 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6620 2.3540 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7944 2.6154 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 -2.2581 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 -2.3308 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6334 -1.0029 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1801 -1.8851 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1590 -0.1241 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0411 0.1622 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8672 -0.8108 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5689 0.1060 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9093 0.9458 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0889 -0.0047 -2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4679 -2.1833 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5791 -1.5425 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1498 -2.4418 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8503 -1.3026 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4344 0.2071 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8444 1.4621 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3003 2.1588 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1935 2.2451 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 2.2303 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8068 -0.2863 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3272 1.2559 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8870 -1.3719 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4230 0.1525 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9395 -0.3984 2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4244 1.9610 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0185 1.8631 2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8740 2.1680 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9831 -1.4733 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3980 -0.1699 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5388 0.0890 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 66 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 31 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 33 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 34 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
8 36 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 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 45 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 26 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 27 1 0 0 0 0
26 70 1 0 0 0 0
26 71 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 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
4.2 InChl
InChI=1S/C29H50O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-25,30H,7-18H2,1-6H3/t20-,21+,22-,23-,24+,25+,26-,27+,28-,29+/m1/s1
4.3 InChlKey
RXPPOAQPYLFCAS-HFOFPBCXSA-N
4.4 Canonical 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)CCCC(C)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
