3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
4.7015 0.7232 1.6467 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4276 -0.7332 -0.9151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9450 2.9119 -0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 -2.1573 -0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 -0.6366 0.0798 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0138 0.6835 -0.3827 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3028 -0.6065 0.1692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5571 1.8356 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 -1.8355 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5147 0.5023 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 1.9734 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7527 0.6902 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2940 -2.0459 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2110 1.0483 -1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1035 -0.7803 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0388 -0.7162 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7824 -1.7913 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3685 1.6170 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4992 -0.9156 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3182 0.2004 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 1.4675 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7992 0.0579 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5511 0.7317 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3326 0.5867 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2266 -2.8112 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4115 -0.7845 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2388 1.6834 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1868 2.8142 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7111 -2.7624 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3095 -1.6906 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3784 2.7599 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4299 2.2666 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3512 -2.5772 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7245 -2.6999 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2467 1.2565 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8459 0.2675 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6556 1.9582 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 0.1305 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7765 -1.6365 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6077 -2.7580 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8532 -1.7414 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2620 -1.7978 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3872 2.3456 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8802 -0.8156 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0920 -0.9962 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6951 3.5217 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6255 0.5289 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4186 1.8189 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1984 0.3496 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1898 1.6677 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4050 0.3834 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8239 0.0994 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2878 -3.8880 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1536 -2.4895 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3833 -2.6193 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 16 1 0 0 0 0
2 44 1 0 0 0 0
3 18 1 0 0 0 0
3 46 1 0 0 0 0
4 19 1 0 0 0 0
4 25 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 26 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 18 2 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 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
15 19 2 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 21 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,10aR)-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
4.2 InChl
InChI=1S/C21H30O4/c1-12(2)14-10-15(23)18-13(19(14)25-5)6-7-16-20(18,3)9-8-17(24)21(16,4)11-22/h10,12,16,22-23H,6-9,11H2,1-5H3/t16-,20+,21-/m1/s1
4.3 InChlKey
XGRBHDJWRPUKMD-TYCQWZJGSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=C2C(=C1OC)CCC3C2(CCC(=O)C3(C)CO)C)O
4.5 lsomeric SMILES
CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC(=O)[C@]3(C)CO)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
