3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-3.5138 -1.7408 -1.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7726 2.1627 0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1723 1.3606 -1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2034 -0.1173 -0.6243 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2808 -0.0134 0.5301 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4086 1.0662 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 -1.0131 -0.0696 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6885 1.3086 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7967 -1.4121 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7716 2.4162 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8019 2.3154 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 -0.7529 -1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6518 -2.3293 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5501 -2.3834 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2218 -1.0674 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5174 0.6766 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1172 1.3075 1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5194 -1.2710 -0.2065 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1273 -3.5657 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 -0.0189 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3235 0.2391 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3173 1.2119 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8066 1.6203 1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7130 0.3464 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3112 -0.5273 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 1.6799 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 1.3053 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4951 -1.3374 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 -1.8799 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 3.1463 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 2.8352 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3376 2.0624 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3525 3.3008 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2139 -1.7276 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 -0.9065 -2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 -0.1257 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2305 -1.9608 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0575 -3.3262 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1163 -1.8442 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3109 -0.1660 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9610 -0.2933 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1740 0.6400 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3311 1.4123 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7167 0.4456 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7984 2.1650 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 1.5191 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4011 -2.0538 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6578 -3.6727 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 -4.4931 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 -1.1220 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2203 -0.4692 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8322 1.6543 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1509 2.2085 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 50 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 22 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 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1S)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C20H30O3/c1-13-6-7-17-19(2,3)9-5-10-20(17,4)15(13)12-16(21)14-8-11-23-18(14)22/h8,15-17,21H,1,5-7,9-12H2,2-4H3/t15-,16-,17-,20+/m0/s1
4.3 InChlKey
NNNUJNWMFLYQTF-OGNFBWPZSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2CC(C3=CCOC3=O)O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C[C@@H](C3=CCOC3=O)O)(C)C
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
