3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
6.4140 -1.4609 -1.3842 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6107 0.9738 0.3175 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2241 -0.4763 0.2527 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8558 0.9525 -0.4131 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7805 -0.6344 0.5817 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5540 0.4285 -0.2804 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5677 1.9805 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7107 -0.2524 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2106 -0.2152 -0.2971 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8765 1.1209 0.1360 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6133 2.2932 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0374 1.8495 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 -1.4719 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1152 0.2998 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 2.2884 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2429 -2.0427 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4541 1.4340 1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1499 -1.2977 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 0.8162 -1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0576 -1.4342 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0877 -0.5337 2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3357 1.1714 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5309 -1.3876 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7517 -2.2519 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1779 -0.0354 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4852 -1.1619 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 1.2943 1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8406 0.7298 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6756 1.1726 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3143 -2.5164 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6160 -1.6328 -1.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1618 -0.7691 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2462 0.2217 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2394 3.0104 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5441 1.8476 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2362 -0.2487 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1220 3.1138 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5686 2.5699 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 2.5958 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1753 2.1224 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4231 -1.4049 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5795 -2.4949 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5394 3.2474 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1922 2.2431 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8908 -2.2061 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -2.8271 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2529 2.5086 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3571 0.9133 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3530 1.2842 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 -2.1292 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1228 -0.0506 -2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6867 0.7039 -2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 1.7076 -2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6017 -2.3572 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 -1.5124 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 0.4920 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -0.9787 2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9946 -1.0710 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3359 1.2404 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8282 2.0856 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9774 -3.2092 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1543 -2.3120 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3614 0.0129 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1672 0.0445 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3019 2.2694 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4854 0.5320 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8827 1.2330 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6795 0.0450 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9264 0.7462 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5443 1.7346 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7511 1.0102 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 0.9332 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5477 2.2421 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3651 -2.5206 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8905 -3.4986 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2914 -2.4007 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1651 -2.5951 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6594 -1.6538 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1058 -0.8588 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 18 2 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 26 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 24 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 25 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 25 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 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
4. 国际命名与标识
4.1 IUPAC Name
(6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
4.2 InChl
InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3/t21-,22?,23-,27-,28+,29-,30-/m1/s1
4.3 InChlKey
LIIFBMGUDSHTOU-GCNWHLNUSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)[C@H]1CC(CC2)(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 猪鬃草 |
Southern Maidenhair |
Adiantum capillus- veneris |
7. 相关靶点
8. 相关疾病
