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
6.9124 -0.8900 0.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5562 -0.3148 -0.1035 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7646 0.9274 0.4822 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1098 -0.1440 0.2134 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7962 0.7388 0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4302 -0.6288 0.6934 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7034 1.2629 -0.2133 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9809 -1.6070 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2440 2.2289 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5156 -1.8125 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6558 2.2217 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9450 -1.3362 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8210 -0.7424 -0.0839 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8436 1.0623 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6841 1.8964 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3573 -0.5040 -1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0474 1.1317 1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4794 -1.2043 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9724 0.1661 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6877 -0.7283 2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3312 2.0179 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6615 0.5498 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6609 -1.9475 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1224 1.7080 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0764 0.4833 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1293 -2.3225 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9216 -1.4286 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 -2.0987 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7486 -0.8336 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0014 1.6482 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9815 0.4997 -2.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2096 -0.2212 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9153 0.7762 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4964 -2.4932 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1675 -1.6209 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 2.4757 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1660 3.0799 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8285 -2.7310 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6479 -2.0283 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0387 3.2524 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 2.0199 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7105 -1.4799 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6361 -2.2619 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5782 -0.9198 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4396 0.6324 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2696 2.0325 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6399 2.0176 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3416 2.8409 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5762 -1.5365 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0121 0.1197 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3378 -0.3083 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3849 1.8765 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0523 1.4942 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 0.2187 2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5268 0.6958 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6953 0.0368 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 -0.0288 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 -0.5540 2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 -1.7321 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5910 2.5643 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0455 2.7777 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8677 1.3527 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0852 -2.8748 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9351 -1.8312 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 2.6230 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2220 -2.2964 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8713 -2.2182 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7945 -3.3135 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0104 -1.3493 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6315 -2.4258 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4749 -0.7042 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7495 -2.2890 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 -2.9415 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0183 1.5110 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6515 2.6124 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0791 1.7194 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9701 0.3677 -2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3436 -0.3008 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5696 1.4492 -2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 18 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 44 1 0 0 0 0
14 19 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 24 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 19 1 0 0 0 0
18 26 1 0 0 0 0
18 27 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
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 28 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 29 1 0 0 0 0
28 72 1 0 0 0 0
28 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
(6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-2,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one
4.2 InChl
InChI=1S/C30H48O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-23H,10-19H2,1-8H3/t21-,22+,23-,27-,28+,29-,30+/m1/s1
4.3 InChlKey
XUPCBKGIPJPDGW-VZTATICASA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(=O)C5(C)C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3([C@H]4CC=C5[C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CCC(=O)C5(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 |
| 霸王鞭 |
Royle Euphorbia Latex |
Euphorbia royleana |
| 金荞麦 |
Rhizome fagopyri dibotryis |
- |
| 龙须草 |
Hard Bluegrass |
Poa sphondylodes |
| 蒙古栎 |
Mongolian Oak |
Quercus mongolica |
| 树舌 |
Tongue-on-tree |
Ganoderma applanatum |
7. 相关靶点
8. 相关疾病
