3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
1.0145 -1.5395 -0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 -0.0127 0.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 2.3917 -0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4702 0.1950 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8270 -4.3570 -0.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4673 -4.0924 -2.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6570 1.1221 2.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8739 1.0224 -1.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9895 1.7107 0.7660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7363 -0.2785 1.1658 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0375 0.7028 -0.0708 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7707 -0.7383 1.1207 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0194 1.9175 -0.2754 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7238 0.4735 0.9681 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4295 1.3438 -0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5782 -1.5949 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5009 1.2271 -0.2047 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1921 -2.6700 -0.3624 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2997 -2.4072 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1029 0.3793 2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3389 2.6062 -1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2359 -1.4930 2.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1677 3.0440 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 1.8682 -1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5699 2.5659 -2.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4753 -2.9981 -1.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7003 -3.9433 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7298 3.3872 -2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 -3.8526 -1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9252 0.3964 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5857 2.0850 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6870 0.5745 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6071 -0.6305 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2833 -0.1835 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5064 3.2654 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9517 -0.2106 1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7830 -1.2765 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8834 0.0714 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6293 1.1071 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 0.7360 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3642 -2.2320 1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6476 -1.4097 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6628 1.9739 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 -3.3509 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7103 -1.8728 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 1.1332 2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1329 -0.3622 3.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0953 0.8386 2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5476 -2.2817 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3366 -0.8172 3.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2031 -1.9824 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1391 2.7402 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 3.4325 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4645 3.9060 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0724 1.1011 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5787 2.5750 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7588 3.0687 -3.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3200 -3.5924 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6863 -2.1019 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0328 -4.7575 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0466 -3.8207 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 2.7184 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1818 4.1381 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 3.9304 -3.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1475 -1.3484 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7136 0.2557 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9372 0.0420 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2119 -1.2700 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7072 3.5156 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4538 3.0155 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 4.1157 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6158 -1.0748 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8281 0.2397 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4534 0.5249 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8311 -1.6588 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4817 -2.1179 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1666 -0.5556 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 17 1 0 0 0 0
4 32 1 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 29 2 0 0 0 0
7 30 2 0 0 0 0
8 31 2 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 24 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 25 2 0 0 0 0
21 28 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 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
26 29 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C28H40O9/c1-15(2)24(32)36-19-10-9-16(3)26(7)21(19)25(6)11-12-28(13-20(31)33-14-28)37-27(25,8)23(35-18(5)30)22(26)34-17(4)29/h9,15,19,21-23H,10-14H2,1-8H3/t19-,21-,22+,23+,25-,26+,27+,28+/m1/s1
4.3 InChlKey
HGPSPRNFABBWFI-URBRYQCVSA-N
4.4 Canonical SMILES
CC1=CCC(C2C1(C(C(C3(C2(CCC4(O3)CC(=O)OC4)C)C)OC(=O)C)OC(=O)C)C)OC(=O)C(C)C
4.5 lsomeric SMILES
CC1=CC[C@H]([C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2(CC[C@]4(O3)CC(=O)OC4)C)C)OC(=O)C)OC(=O)C)C)OC(=O)C(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
