3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-3.7274 3.0876 -0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0009 -1.2789 -1.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6416 1.3287 -0.9016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8808 -0.8603 -2.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9710 0.4796 0.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9036 -0.6728 0.5755 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3274 0.4987 0.9453 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3981 -0.6791 0.0836 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7138 1.8319 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 -2.0361 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9838 0.7497 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 -0.8639 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1081 1.8216 -0.4600 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2974 1.6580 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1165 -2.0479 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 0.2768 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3218 0.1117 0.6889 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6915 1.4301 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6123 -1.2397 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2459 -1.5721 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 -1.0259 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7555 0.2238 -0.7824 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5645 -0.1870 1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 -1.0346 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9860 -0.4756 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 0.6782 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1336 2.6438 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 2.1092 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 -2.2885 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8223 -2.8391 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1254 1.0141 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9938 0.8019 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0460 1.6835 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8959 2.5926 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3935 1.8199 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6367 -2.9941 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1254 -2.0401 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 0.1865 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0074 1.1328 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0689 -0.6070 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3283 2.2964 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.4013 2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2177 -2.2556 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1743 -0.6191 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0579 -1.3233 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3219 -1.4401 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0243 -2.6360 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7405 -2.0349 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 0.4095 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3646 0.5439 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3111 -0.1468 2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9748 -1.1891 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 3.0665 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1258 -1.6459 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4032 -1.2117 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 -1.9335 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1040 2.1316 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0770 -0.7453 -3.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 53 1 0 0 0 0
2 19 1 0 0 0 0
2 54 1 0 0 0 0
3 22 1 0 0 0 0
3 57 1 0 0 0 0
4 24 1 0 0 0 0
4 58 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 21 2 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-[(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
4.2 InChl
InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1
4.3 InChlKey
NRYNTARIOIRWAB-JPDRSCFKSA-N
4.4 Canonical SMILES
CC1(CCC2C(=C1)CCC3C2(CC(CC3(C)CO)O)C)C(CO)O
4.5 lsomeric SMILES
C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](C[C@@]3(C)CO)O)C)[C@H](CO)O
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 |
| 臭梧桐 |
Glorybower leaf, Clerodendron leaf |
Folium Clerodentri trichotomi |
| 毛梗豨莶 |
Hairstalk St Paulswort |
Siegesbeckia orientalis var. glabrescens [Syn. Sie |
| 莫罗氏忍冬 |
Morrow Honeysuckle |
Lonicera morrowii |
| 希莶 |
Common St Paulswort Equivalent plant: Siegesbeckia |
Siegesbeckia orientalis |
| 腺梗豨莶 |
Glandularstalk St Paulswort |
Siegesbeckia orientalis var. pubescens [Syn. Siege |
7. 相关靶点
8. 相关疾病
