3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
4.9711 -0.7412 0.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9280 -2.1717 0.8534 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 -2.6274 -0.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6470 -0.3198 0.0238 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5535 0.9189 0.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7296 -0.1504 0.7901 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0859 0.8277 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8730 2.2389 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3296 -1.6232 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3826 1.1846 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 -1.3564 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5053 2.3992 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6477 -0.5410 0.5066 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3904 -0.4221 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7675 -1.6813 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1339 -0.9926 0.9639 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6555 0.1504 0.0487 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8636 1.9257 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4002 1.0687 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6735 1.3049 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0289 0.6316 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8204 -0.2922 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1845 0.2688 -2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5502 0.9347 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4990 -0.1019 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 2.2985 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4748 3.1022 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 -2.5075 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 -1.7005 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6536 -1.7930 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3567 -2.1671 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9847 3.2957 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3743 2.5833 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6750 -0.5872 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 0.4681 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2447 -1.2756 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3081 -0.5842 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1887 -0.6745 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9473 1.8073 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 1.8820 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6177 2.9316 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4726 1.2431 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8845 1.9503 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1464 0.2139 -2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0632 2.2962 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7690 -0.1772 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4249 1.4488 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9659 1.0005 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3077 -1.5551 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4975 -1.1193 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5697 -2.8283 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3631 -0.1181 -3.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4948 1.0998 -2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 49 1 0 0 0 0
2 16 1 0 0 0 0
2 51 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 20 2 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 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
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 50 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aS,4bR,6S,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
4.2 InChl
InChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15-,16+,17-,19-,20+/m1/s1
4.3 InChlKey
OKNGHMJLXXXEEZ-UMYDBDEDSA-N
4.4 Canonical SMILES
CC1(C2CCC3=CC(C(CC3C2(CC(=O)C1O)C)O)(C)C=C)C
4.5 lsomeric SMILES
C[C@@]12CC(=O)[C@H](C([C@H]1CCC3=C[C@@]([C@H](C[C@@H]23)O)(C)C=C)(C)C)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
7. 相关靶点
8. 相关疾病
