3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
4.4328 -1.2157 0.6545 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1257 -1.8582 -0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 -3.2651 -0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3764 1.0844 -0.3684 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9915 1.5143 0.3494 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9180 -0.2130 0.3666 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9950 0.3334 0.2702 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3893 -0.6872 -0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3578 0.5490 0.0843 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3309 0.9276 0.7330 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4482 2.1985 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1405 -1.3508 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8495 2.6100 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4889 -0.9079 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 1.7634 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2855 2.3746 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1336 0.8308 -1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8454 -1.7350 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8700 0.2204 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7558 1.9921 1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5446 0.1540 0.2281 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4584 -1.4061 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3320 -1.7335 1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1821 -1.1998 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5724 0.0644 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7677 1.1711 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2887 0.3517 -1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8335 0.7433 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2600 -1.2577 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8793 -2.0529 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 0.0832 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 0.0436 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3098 0.8661 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3567 0.9352 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1372 3.0786 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5548 2.5330 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3152 -1.7368 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2218 -2.1968 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5012 3.6242 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8780 2.5104 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3803 -0.7229 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1783 -1.7487 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5198 2.6138 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8476 1.5627 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0051 2.5847 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5103 3.0739 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5134 -0.0249 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3003 1.7050 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0516 0.6496 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3100 -1.5768 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5579 -2.7448 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2259 1.2638 2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1899 2.9288 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6865 2.2094 2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4623 -0.7198 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3674 -2.0096 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6286 -2.1042 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5208 -1.1123 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6576 -2.7486 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1258 0.8896 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6092 0.0353 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8278 0.9188 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5494 1.1047 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6372 2.2142 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7276 -0.3189 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3481 0.1002 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1630 1.3744 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8009 0.7419 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0102 1.7684 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7064 0.1407 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3480 -1.1546 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8891 -1.7339 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 30 1 0 0 0 0
2 24 2 0 0 0 0
3 30 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 33 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 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 23 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 27 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 28 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
25 29 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 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 30 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
4.2 InChl
InChI=1S/C27H42O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-20H,7-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1
4.3 InChlKey
NOLGXQBEFHYZHI-QPBHWVAKSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC4C5(CCC(=O)O5)C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CCC(=O)O5)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 |
7. 相关靶点
8. 相关疾病
