3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
8.4369 0.1643 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2559 -0.4873 0.1161 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4431 0.7419 -0.5019 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7052 -0.4414 -0.4312 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1818 -0.3976 0.1345 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6832 -0.2912 -0.4518 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9016 0.8323 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 -1.7455 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9470 -1.7423 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7601 1.0184 -0.1724 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5397 1.8829 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9283 1.2286 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0567 -1.4581 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9538 2.1166 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 -0.4751 1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4770 1.9560 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7862 -1.1226 0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2578 1.1495 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 -0.6882 1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5470 -1.3289 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0724 0.0708 -0.5751 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4925 -2.6173 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1205 -0.7952 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1626 -0.2959 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5033 0.0270 -0.3817 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8660 1.5384 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5657 -0.9108 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8783 2.4684 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0343 1.9873 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3334 -2.3852 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4454 0.6218 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7810 -0.4620 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6570 -0.5216 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3652 -1.8077 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0399 -2.6691 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0208 -1.9242 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4230 -2.6020 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6541 1.1873 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4275 2.7033 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4059 2.3006 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 1.4878 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4649 1.6049 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9244 -1.3629 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7309 -2.4714 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2561 3.0917 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1679 2.1398 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7511 -0.3346 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8718 0.3295 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 -1.4171 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8777 2.8406 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8503 -0.9012 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6206 2.1358 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4460 1.1149 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 -0.4481 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4456 -0.1172 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0285 -1.7490 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7424 -1.5900 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1123 -2.0625 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0385 0.2461 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7942 -2.9666 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 -3.2051 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1184 -2.8745 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2237 -0.9793 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4819 0.0095 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0571 -0.1255 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4551 -0.2068 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8385 1.6689 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6135 -0.7878 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5517 -0.6330 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7390 2.1596 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8996 2.4705 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2513 3.4982 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1022 1.9083 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8071 1.4119 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3462 3.0375 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2573 -2.5596 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4227 -2.7591 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1710 -2.9801 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 64 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 16 2 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 14 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 20 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
18 21 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 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 2 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 67 1 0 0 0 0
27 30 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 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
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1
4.3 InChlKey
JZVFJDZBLUFKCA-FXIAWGAOSA-N
4.4 Canonical SMILES
CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C
4.5 lsomeric SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)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 |
| 白桔梗 |
Balloonflower root |
Radix Platycodi |
| 白蔹 |
root of Japanese Ampelopsis |
Radix Ampelopsis |
| 白屈菜 |
Chelidonii Herba |
- |
| 北五味子 |
Schisandrae Chinensis Fructus |
- |
| 萹蓄 |
all-grass of common knotgrass |
Herba Polygoni Avicularis |
| 菠菜 |
Spinish |
Spinacia oleracea |
| 柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
| 赤芍 |
Red Peony root |
Radix Paeoniae Rubra |
| 川赤芍 |
Veitch Peony |
Paeonia veitchii |
| 川乌 |
root of Common Monkshood |
Radix Aconiti |
7. 相关靶点
8. 相关疾病
