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
-2.4816 2.0727 -1.1409 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6566 1.6774 -1.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7785 1.7564 0.7239 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8006 -1.0637 0.0068 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7454 0.1855 0.1447 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2769 -0.0998 0.2536 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6424 -0.5680 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 -1.9549 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 1.1389 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0706 0.6488 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7172 -1.0842 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1835 1.6444 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8365 -2.3217 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5815 -1.5245 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4946 1.1295 -0.0669 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6788 -1.9155 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5072 0.0138 -0.3754 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9214 -0.9233 -1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7747 -0.5689 1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9980 1.2025 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9155 -0.7455 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4631 0.2196 1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9438 -1.8224 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 2.9029 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6087 0.7238 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2502 -1.4392 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7960 -2.8904 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8651 2.0074 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 0.6474 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7094 -0.6068 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7582 -1.3937 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0683 2.5201 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6771 1.9961 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9715 -2.9554 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 -2.9236 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 -1.9060 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7681 -2.3896 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7764 1.6775 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 -2.3569 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 -2.7605 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2799 -1.3445 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4202 0.4332 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7551 -0.3434 -2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6150 -1.7170 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 -1.5766 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4548 0.1016 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8715 -0.6008 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0517 -1.2487 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1800 0.9258 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 -0.3276 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6689 0.7822 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3445 -2.2698 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 -2.6447 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7893 -1.4133 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1113 2.5219 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4634 3.7247 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5270 2.3753 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7898 3.3419 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
2 55 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 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 15 1 0 0 0 0
11 13 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 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 21 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 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,7S,8S,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
4.2 InChl
InChI=1S/C21H34O3/c1-13(2)14-7-9-16-15(18(14)24-5)8-10-17-20(16,3)11-6-12-21(17,4)19(22)23/h13-14,17-18H,6-12H2,1-5H3,(H,22,23)/t14-,17+,18-,20+,21+/m0/s1
4.3 InChlKey
NAFHEAGJURRYHU-LJBHTKMOSA-N
4.4 Canonical SMILES
CC(C)[C@@H]1CCC2=C([C@H]1OC)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C
4.5 lsomeric SMILES
-
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
