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
-0.2296 1.3271 1.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4026 0.5780 -0.9563 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5798 1.0271 -1.2436 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4482 -1.7630 -2.2739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1059 0.4740 -0.2469 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0565 -0.5253 0.5300 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1836 0.7477 0.6606 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5284 -0.6964 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8774 1.7951 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3192 -1.8567 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8558 -0.5650 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1348 0.7055 -0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1744 1.7504 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2332 1.5860 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 -1.6432 1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6483 -0.1020 -1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1879 0.2942 0.5670 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5561 1.7013 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1842 -0.7646 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 -1.6266 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4050 -1.3464 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6786 -0.0030 -0.8604 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3940 0.2415 1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4011 -1.3358 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2039 -0.0694 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 2.4661 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0370 2.3283 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9543 -2.5499 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 -2.3603 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3153 1.2233 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2991 1.5734 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7877 2.7716 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 1.1707 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7150 2.5613 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3196 -1.3617 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4860 -2.6012 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 0.6585 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4746 -0.4589 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0527 -0.9350 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4627 2.0033 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 2.4590 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5767 -1.7284 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7073 -1.9098 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1065 -2.5605 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3328 -1.1582 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1118 -2.3819 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3334 -0.7895 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4633 -1.3665 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5428 1.3940 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8529 0.0080 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1541 0.9906 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8777 -0.7402 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0734 0.4528 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7618 1.4731 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 -2.1376 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4381 -1.2672 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4425 0.8740 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9237 -2.6111 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 49 1 0 0 0 0
2 12 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 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 19 2 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
17 23 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
20 43 1 0 0 0 0
20 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 24 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 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
(2R,4aR,4bS,7S,10aR)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol
4.2 InChl
InChI=1S/C20H34O4/c1-17(2)14-6-5-13-11-18(3,16(23)12-21)9-10-20(13,24)19(14,4)8-7-15(17)22/h11,14-16,21-24H,5-10,12H2,1-4H3/t14-,15-,16+,18+,19-,20+/m1/s1
4.3 InChlKey
PHRLIXFEBORQQV-OWJTWYAJSA-N
4.4 Canonical SMILES
CC1(C2CCC3=CC(CCC3(C2(CCC1O)C)O)(C)C(CO)O)C
4.5 lsomeric SMILES
C[C@@]1(CC[C@@]2(C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)[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
7. 相关靶点
8. 相关疾病
