3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-2.7650 -0.2485 1.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6992 -1.5978 0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3969 0.8373 0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 0.5283 0.3460 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5415 0.6518 -0.1860 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5132 -0.4815 0.2844 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4423 -0.9172 0.0502 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8988 -0.3945 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8648 1.5090 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8616 -1.8825 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4446 -1.9606 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9293 -1.1318 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8600 -0.1257 -0.3399 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1471 2.0589 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3587 1.3223 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2536 1.0742 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0689 0.8694 1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6737 2.0981 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2773 -0.2486 0.2522 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0603 -0.9717 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8848 -1.1851 -1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9509 -0.4564 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2482 0.6526 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4725 0.5392 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 -1.0902 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5963 2.5475 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 1.3862 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7898 -2.1897 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4774 -2.6310 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4528 -1.8354 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0505 -2.9665 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 -1.0779 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2031 -2.1569 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 2.7313 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8131 2.4961 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8868 2.0197 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5667 1.6574 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3417 1.2040 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 1.3059 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6216 0.3013 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1114 1.9313 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0688 0.6662 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 1.9206 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0095 3.1040 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 -0.0185 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8504 -1.9994 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2491 -0.3705 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9947 -0.9921 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7961 -0.9934 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8451 -2.2667 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0330 -0.9002 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1661 -1.0468 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3796 -1.4487 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5468 0.2748 -2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9651 -0.4536 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5988 0.1998 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8711 1.6543 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6003 -1.6618 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0163 1.3996 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 52 1 0 0 0 0
2 19 1 0 0 0 0
2 58 1 0 0 0 0
3 23 1 0 0 0 0
3 59 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 17 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 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 19 1 0 0 0 0
13 22 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 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2R,4aR,4bS,8aR,10aR)-8a-hydroxy-2,4a,8,8-tetramethyl-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]ethane-1,2-diol
4.2 InChl
InChI=1S/C20H36O3/c1-17(2)8-5-6-15-19(4)11-10-18(3,16(22)13-21)12-14(19)7-9-20(15,17)23/h14-16,21-23H,5-13H2,1-4H3/t14-,15+,16?,18-,19-,20-/m1/s1
4.3 InChlKey
OBDGLMHTEAXTDJ-MOTXFUKVSA-N
4.4 Canonical SMILES
CC1(CCCC2C1(CCC3C2(CCC(C3)(C)C(CO)O)C)O)C
4.5 lsomeric SMILES
C[C@]1(CC[C@@]2([C@@H](C1)CC[C@]3([C@H]2CCCC3(C)C)O)C)C(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
7. 相关靶点
8. 相关疾病
