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
-5.9693 -2.6860 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2829 0.0199 -1.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9286 -0.0311 -0.8252 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4543 0.5466 -0.8561 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2999 2.0344 -0.4036 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4715 0.1845 0.6435 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8501 -0.6055 -0.3250 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8404 -0.5156 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7480 0.3873 -0.9420 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9244 2.1790 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3663 1.6583 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6332 0.2732 -2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8858 -1.5702 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2099 2.4297 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 0.2534 0.5835 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7002 -0.4017 -1.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2139 1.3927 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7140 -2.0265 0.6237 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2034 -2.2873 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7936 0.6130 -1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1967 -0.3735 0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6578 -1.2452 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 3.0795 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0012 0.8221 1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8639 -1.0082 -0.2733 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7638 1.5326 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9291 -1.9559 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1472 -1.7323 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0569 0.1263 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1243 -0.4248 2.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1206 0.7589 1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1404 -1.4273 2.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9630 -0.0405 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 -0.3417 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2779 1.0256 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9069 3.2293 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3175 1.6309 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6745 1.7649 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 2.2957 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4430 1.1775 -2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1728 -0.3932 -2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 -2.0228 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6072 -1.7877 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3140 3.3397 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 2.7536 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0726 1.1229 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4430 -1.3513 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1806 -0.6757 -2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0199 -2.5019 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9665 -2.0224 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0595 -3.3678 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1924 0.9089 -2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5491 -0.0690 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3348 1.4939 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9337 -0.4706 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0390 -1.9646 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6829 2.9362 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0513 3.0870 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6505 4.0940 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6134 1.5509 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7180 0.0470 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7690 -1.5525 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3718 2.2822 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 -2.8260 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4414 -2.3394 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 -1.3510 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 -2.5085 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 -2.2526 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0910 -0.0800 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9985 -0.2520 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0713 1.2122 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9833 -1.0427 2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2641 -0.7690 3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3590 0.5982 2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7929 1.1219 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1504 0.4010 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1470 1.6183 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 -1.0648 2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6990 -2.3733 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1536 -1.6757 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5498 -2.4285 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7307 -0.4106 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 81 1 0 0 0 0
2 25 1 0 0 0 0
2 82 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
7 28 1 0 0 0 0
8 18 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 26 2 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 25 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 27 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6R,8S,11R,12S,15S,16R,19R,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
4.2 InChl
InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,24+,25-,28-,29+,30-/m0/s1
4.3 InChlKey
FMUNNDDBCLRMSL-DRRPMNBXSA-N
4.4 Canonical SMILES
CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1O)C)C)O)(C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)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
7. 相关靶点
8. 相关疾病
