3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
7.0029 -1.0863 -1.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8697 1.0127 -2.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7321 0.6668 0.8427 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4265 1.7321 0.5410 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3831 0.2519 -0.5481 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7110 -0.6250 -0.4631 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4625 1.0903 -0.4180 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7169 0.1482 0.4759 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8307 1.2712 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3201 -0.2568 -1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6445 2.0679 -0.4245 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3722 2.1206 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 0.7173 -1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 0.4206 1.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1939 -0.3958 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6661 2.6160 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3556 -0.7048 -1.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1520 -0.5648 1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1459 3.0756 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 -2.0731 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7103 -0.4821 -0.9644 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9636 1.4170 -0.8208 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7818 -1.2509 -1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3517 -1.7428 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1138 0.6088 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2291 0.1718 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1001 2.4409 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5730 -0.5210 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7799 -1.6701 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4828 -2.9674 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7151 -4.0721 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8828 -3.4166 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7453 1.1872 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 0.1576 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8177 1.1477 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.4517 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1513 2.2469 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0828 -1.2245 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7749 -0.4168 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 2.8830 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9474 2.8821 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6439 1.2665 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5121 1.6078 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 0.2266 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7995 0.9880 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9068 -0.5067 2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 2.3377 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6656 3.7127 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3716 0.2956 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7484 -1.3344 -2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 -1.2500 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3690 -0.2742 2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5352 -1.1611 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6354 3.7770 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 3.6095 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7864 2.9444 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 -2.8042 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5152 -2.2075 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4147 -2.4023 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8194 0.5323 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8031 -2.3197 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1768 -1.1922 -2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8915 -1.7166 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4099 -1.9890 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9217 -2.5796 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0202 1.6181 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1695 0.3234 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8783 0.6602 2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4901 -0.6056 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1595 0.4037 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0092 2.0785 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3538 2.6982 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8318 3.3641 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6525 -0.4250 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 0.6980 -2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6667 -0.8371 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3991 0.1790 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2051 -1.3955 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7680 -4.5522 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1709 -3.6968 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3855 -4.8280 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5248 -2.6070 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6163 -3.9987 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0157 -4.0587 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 74 1 0 0 0 0
2 22 1 0 0 0 0
2 75 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 14 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 16 1 0 0 0 0
11 22 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 23 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 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 23 1 0 0 0 0
21 60 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 28 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 29 1 0 0 0 0
28 76 1 0 0 0 0
28 77 1 0 0 0 0
29 30 2 0 0 0 0
29 78 1 0 0 0 0
30 31 1 0 0 0 0
30 32 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
32 82 1 0 0 0 0
32 83 1 0 0 0 0
32 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1
4.3 InChlKey
NLHQJXWYMZLQJY-TXNIMPHESA-N
4.4 Canonical SMILES
CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)O)C
4.5 lsomeric SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 菊花 |
Chrysanthemum Flower |
Flos Chrysanthemi |
7. 相关靶点
8. 相关疾病
