3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 1 0 0 0 0 0999 V2000
3.3128 -0.5550 -1.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8175 2.0573 -0.9495 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1844 -1.5712 2.0503 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0146 -0.2105 0.3098 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9646 0.0548 -0.8997 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9821 -1.3507 0.8751 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4856 -0.7153 -0.0738 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4127 0.1885 -0.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9093 -1.3927 -1.5450 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2259 -0.5015 1.0944 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2206 -2.2995 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5101 -1.8939 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4429 -1.7601 -2.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4048 0.3994 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2743 -1.1546 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2652 1.3783 0.1631 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1484 1.0065 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7619 0.3412 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6517 1.1947 -1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6722 -0.6394 1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7397 -0.9847 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3819 0.6585 1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9664 0.4589 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9928 1.5437 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1272 0.8311 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5063 1.6029 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3740 3.3133 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6337 -1.8553 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 -1.5259 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9360 0.1923 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5989 -3.1962 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2536 -2.6660 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4869 -1.9899 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3893 -2.8466 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 -2.7180 -2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7409 -1.0245 -2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5514 0.2277 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9705 1.4003 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 -0.5211 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0541 -2.1840 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 2.0752 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 1.5843 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1606 0.6735 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 1.7410 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6664 2.1564 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3250 1.0956 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3957 1.2431 -2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3779 -0.9829 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0648 -1.8184 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6515 1.2579 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2672 0.4215 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 -0.0222 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1681 -0.4592 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 1.2638 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6671 2.4732 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4602 1.4681 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6205 -0.0730 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8828 1.4220 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8562 2.6401 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 1.1384 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7917 3.7797 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5987 3.9721 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1784 3.1838 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 52 1 0 0 0 0
2 16 1 0 0 0 0
2 27 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 22 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C24H36O3/c1-20-15-6-9-23(11-10-22(14-23)7-4-5-8-22)21(20,2)16(12-15)19-17(25)13-18(27-3)24(19,20)26/h15-16,18-19,26H,4-14H2,1-3H3/t15-,16+,18-,19+,20+,21+,23+,24-/m1/s1
4.3 InChlKey
OMUWPNNQUCLTRC-MYLRXORLSA-N
4.4 Canonical SMILES
C[C@]12[C@@H]3CC[C@]4([C@]1([C@@H](C3)[C@@H]5[C@@]2([C@@H](CC5=O)OC)O)C)CCC6(C4)CCCC6
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
