3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 77 0 1 0 0 0 0 0999 V2000
-3.3055 -1.0842 -0.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8382 0.0363 1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1553 -0.4459 0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 0.8217 -0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1651 -0.5158 0.3085 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9068 0.6359 0.5324 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5924 -0.6793 -0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1620 -0.8854 0.4689 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4721 0.4970 0.2956 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8924 -1.5480 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3345 1.9473 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1344 1.2424 -0.1568 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8067 1.8867 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9501 0.3993 -0.2579 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1447 0.0765 -0.1597 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5524 1.0265 -1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1903 -2.0210 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4758 -1.0398 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8546 1.3364 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6113 2.5203 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1421 0.1886 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6757 -2.0953 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0250 0.8308 -1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9642 -1.2444 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3534 1.1506 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2098 -0.9021 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7669 -0.3025 0.5739 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8489 -0.9828 0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7536 -1.0524 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7844 0.2026 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2396 -0.5383 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8702 0.9263 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 -0.6774 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3906 -1.2700 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5326 0.3662 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9451 -1.7309 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7179 -2.5126 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2989 1.8729 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0875 2.9265 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9130 1.4913 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 2.1885 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3600 2.6465 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 0.9445 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2032 0.2979 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9266 2.0278 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7358 -2.8292 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 -2.2186 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6568 1.1636 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 2.3869 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 3.2971 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5182 2.9025 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8295 2.3633 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6231 0.1078 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6383 1.1655 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1097 -3.0889 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0208 0.6757 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3226 0.2680 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8049 1.8960 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2586 -2.2780 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2418 -1.0943 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6310 1.4842 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9187 1.7948 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9728 -0.7299 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7456 -1.8691 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6210 -0.5766 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4529 -1.8970 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1927 -1.0128 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2027 -1.9979 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2502 1.1578 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5588 0.2578 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2871 0.0909 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2990 -0.2017 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 29 1 0 0 0 0
3 27 1 0 0 0 0
3 72 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
15 21 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 27 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
4.2 InChl
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
4.3 InChlKey
WQLVFSAGQJTQCK-CAKNJAFZSA-N
4.4 Canonical SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
4.5 lsomeric SMILES
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
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
