3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
3.0816 -2.0969 -0.8009 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1591 -0.1728 0.9818 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 3.3357 -0.8175 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0192 -0.0191 0.0688 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8730 -1.0598 -0.7011 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7721 1.3311 0.2140 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3835 0.2306 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4415 -0.5438 1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4356 -0.5312 0.1641 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9478 -0.3300 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2392 -1.2612 -0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1368 1.1165 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9874 0.0590 0.1968 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9730 2.0879 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 -2.4158 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8284 -0.0419 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3731 -0.1782 -1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5520 0.4899 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0741 -0.6519 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1989 1.9974 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3691 -0.0731 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 1.2980 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0613 -0.0359 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2273 -1.6098 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 -1.6007 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3990 -1.0282 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1025 0.6941 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1160 -1.7745 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7018 2.0548 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 0.8241 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3418 0.4324 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0244 2.2840 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6228 1.5505 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 -2.9619 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8448 -3.0568 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 -2.2976 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1704 -1.6839 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6257 0.6759 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8079 0.4430 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3150 -1.2202 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4230 0.1280 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 3.8038 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5632 0.8387 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2217 0.5967 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 37 1 0 0 0 0
2 13 1 0 0 0 0
2 38 1 0 0 0 0
3 14 1 0 0 0 0
3 42 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5R,6S,7R,8R,10R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-7,8-diol
4.2 InChl
InChI=1S/C15H26O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h10-14,16-18H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14-,15+/m1/s1
4.3 InChlKey
NPIIWZCGVADPIE-KYFQHEKYSA-N
4.4 Canonical SMILES
CC1C(C(CC(C12CCC(C2)C(=C)C)CO)O)O
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@@H](C[C@H]([C@]12CC[C@H](C2)C(=C)C)CO)O)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
