3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-6.0428 -3.0091 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3887 1.3175 0.1976 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9246 0.5469 -0.9074 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0597 0.7193 0.4075 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1551 0.3959 -0.8321 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1635 -0.3702 -0.5181 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0306 0.1142 0.6987 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0798 -0.1747 -2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 0.3395 -2.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8970 1.3682 1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2137 1.3331 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5743 0.9754 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 0.4901 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4576 1.2465 0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6606 1.8295 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0181 -0.8242 -1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3019 2.8016 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4024 1.8895 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 -1.1102 1.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3153 -1.0813 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9050 1.3501 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4002 -1.3652 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2203 -0.0169 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4789 -1.9316 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5437 2.2722 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0460 -0.7774 2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9796 -0.6313 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7252 -1.8565 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0027 -1.9364 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6914 -3.1984 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8695 -0.7062 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8797 -0.2987 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6990 -1.3061 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5805 -0.0905 -2.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0504 -1.2513 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8809 -0.3192 -2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3483 1.3217 -2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2272 2.3767 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3023 1.4733 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2178 0.3449 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7388 1.9977 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 0.3910 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4338 1.9411 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7028 -0.4264 2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6726 0.9910 2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6311 2.9239 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1992 1.6425 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4668 -1.6152 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1460 -0.0282 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 3.3015 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0992 2.9215 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3185 3.3909 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4491 2.7043 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7502 2.2286 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3931 1.8180 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2447 -1.8173 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 -1.6297 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6903 -1.1759 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3766 -1.6398 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5435 1.6178 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3104 2.2433 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5576 1.2029 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6702 -2.1475 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1652 -0.5880 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 0.2548 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5652 -0.7541 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0436 2.0169 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 3.2612 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3054 2.3895 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6898 -0.1896 2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8557 -0.2305 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4888 -1.6961 2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6650 0.0588 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3093 -1.0000 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1394 -2.7751 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0208 -3.1140 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0265 -4.0655 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5649 -3.3939 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6260 -0.7526 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3263 0.2355 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3886 -0.6531 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
14 25 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 22 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 24 1 0 0 0 0
19 26 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 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 27 1 0 0 0 0
23 65 1 0 0 0 0
23 66 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 70 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
27 28 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 29 2 0 0 0 0
28 75 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one
4.2 InChl
InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1
4.3 InChlKey
HXPXUNQUXCHJLL-LZQQOHPBSA-N
4.4 Canonical SMILES
CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC(C4)(C)CCC=C(C)C)C)C)C)C
4.5 lsomeric SMILES
C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC=C(C)C)C)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 |
| 樗白皮 |
Tree of Heaven Ailanthus Bast |
Ailanthus altissima |
| 紫菀花 |
- |
Flos Asteris |
| 威灵仙 |
Chinese Clematis Root |
Radix Clematidis |
| 紫菀 |
root of tatarian aster |
radix asteris |
7. 相关靶点
8. 相关疾病
