3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
0.8468 0.8675 -1.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 0.7576 2.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2303 -1.9826 2.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1111 -1.8382 1.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0883 1.1192 -2.4966 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0007 0.8628 1.5787 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1017 2.4285 0.8758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1104 0.2355 0.9340 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1522 0.9005 0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2289 0.2925 0.1427 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5992 -1.2465 0.8818 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1502 -1.7558 -0.4012 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5810 -1.1881 -0.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5281 0.4865 -1.3608 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4952 0.2279 0.3924 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4773 -1.0365 -1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1346 -1.2157 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4432 1.0629 0.6531 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6522 -1.2875 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2155 2.4337 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1210 -3.2719 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5985 0.3119 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6045 0.9728 -0.3752 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9043 -0.4739 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3897 1.6090 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5266 -0.8972 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8756 1.6250 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4766 -1.4213 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1187 -1.2430 -2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5883 -1.4956 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4265 -1.9870 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 0.6467 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9515 -2.3314 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2878 -0.9206 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7942 2.9019 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2203 2.8818 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6282 2.7455 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9038 -3.6329 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6939 -3.5719 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 -3.8044 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1889 0.2886 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 1.5540 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5512 0.2204 2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5966 -0.4560 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4251 -1.0033 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6428 -2.8609 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 -2.7322 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8548 0.6075 -3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7626 0.3518 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8121 2.8311 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 2.5079 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0991 1.7018 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9927 1.6256 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4467 -0.7074 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8325 -1.1149 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0955 -1.7952 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6987 1.5350 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7274 2.6921 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1897 1.1498 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 43 1 0 0 0 0
3 11 1 0 0 0 0
3 46 1 0 0 0 0
4 13 1 0 0 0 0
4 47 1 0 0 0 0
5 14 1 0 0 0 0
5 48 1 0 0 0 0
6 15 1 0 0 0 0
6 49 1 0 0 0 0
7 18 1 0 0 0 0
7 50 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 23 1 0 0 0 0
18 32 1 0 0 0 0
19 24 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
23 42 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,3S,6S,7R,9S,10S,11S,13R,14R)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol
4.2 InChl
InChI=1S/C20H32O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-12,21-26H,6-9H2,1-5H3/t11-,12+,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1
4.3 InChlKey
TVHZPQAYPSOHQT-AEOFTGFYSA-N
4.4 Canonical SMILES
CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1O)O4)O)O)(C(C)C)O)C)O)C)O
4.5 lsomeric SMILES
C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@](C[C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)(C(C)C)O)C)O)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
