3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-5.0736 0.7643 -1.4798 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9911 0.9846 0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9135 0.3125 0.3422 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4158 0.3986 -0.1436 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4019 -0.8755 0.2347 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8321 -0.7293 -0.3037 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5660 0.5107 0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5359 -1.0036 -0.2322 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3148 1.7053 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7167 1.5176 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2720 -2.1370 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 1.7551 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9828 0.3075 -0.3715 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2074 1.3733 -0.1011 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7228 -2.2545 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8488 0.0261 0.0559 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0076 -1.2038 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8199 -1.8659 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2062 -1.2233 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0018 0.3584 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6791 0.5212 1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1400 0.7577 -1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4513 0.4218 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4396 -0.9795 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7395 -0.6293 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5122 -0.9220 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2787 1.8442 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 2.5702 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4475 1.6791 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4249 2.4378 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2713 -3.0311 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 -2.1292 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7779 1.8379 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2586 2.6668 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6682 2.2208 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1694 -3.1357 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7576 -2.4379 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7452 -0.0439 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0544 -1.5452 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4504 -2.0125 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6692 -2.6944 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7245 -2.2701 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8537 -1.4749 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6918 -1.6316 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6100 1.3003 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 0.2877 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 -0.4536 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2703 -0.3174 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 0.4747 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1667 1.4416 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0430 1.8457 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4168 0.2877 -2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1444 0.5193 -2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8575 0.7131 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 54 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
4.2 InChl
InChI=1S/C20H32OS/c1-18-11-17-16(22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)21/h12-17,21H,4-11H2,1-3H3/t12-,13+,14-,15-,16-,17+,18-,19-,20-/m0/s1
4.3 InChlKey
UPLPHRJJTCUQAY-WIRWPRASSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2(C)O)CCC4C3(CC5C(C4)S5)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C[C@@H]5[C@H](C4)S5)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
