3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 82 0 1 0 0 0 0 0999 V2000
-3.3329 -1.5217 -0.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 1.0511 1.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0847 2.8018 -0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7347 0.0601 0.9478 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7690 -1.1735 1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9713 3.8367 1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 0.3973 -0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2053 -0.9155 0.1527 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8536 0.3512 0.1790 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6056 -1.2258 -0.3898 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1165 -1.1504 0.4707 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5654 -0.0588 0.0033 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9115 -1.9329 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5256 1.5370 0.0683 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0672 0.7359 -0.6962 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9869 1.3291 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0466 -0.2940 -0.4844 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1207 -0.3181 -0.2925 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4356 0.3938 -1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1447 -2.5521 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5030 -1.6989 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5491 -2.8344 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5302 2.1833 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1911 -0.5180 -1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9573 0.7790 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1753 -0.1771 -2.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2553 -1.5151 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4404 0.4523 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6899 -1.9651 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6714 -0.8985 1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8160 -1.1096 0.4471 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7087 -0.9077 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3759 3.8731 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8091 -2.1446 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1451 5.1302 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3170 -0.7983 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5593 -1.3222 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 -1.3336 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6007 -0.0619 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0331 -2.2412 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7586 -2.8416 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5190 1.5327 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8477 0.5517 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0674 1.5036 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5977 2.1182 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0202 -0.4395 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5544 0.3144 -2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8697 1.3247 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4902 -3.3795 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 -2.5304 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5120 -3.0013 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9034 -3.7736 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 0.6341 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3795 2.3807 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7248 2.8671 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8390 2.4353 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 -0.8820 -2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6885 0.4349 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7955 1.7626 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6873 0.8810 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4581 -0.8140 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1733 -0.4737 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0141 0.8507 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0598 -1.5587 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8172 -2.5198 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8092 0.4701 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0017 1.1965 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9729 -2.9712 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1500 -1.8368 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0626 -0.5139 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3413 -0.1533 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3309 -3.1198 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2302 -1.8315 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6381 -2.2729 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1150 5.9853 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3128 5.2709 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2332 5.0775 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 53 1 0 0 0 0
3 14 1 0 0 0 0
3 33 1 0 0 0 0
4 18 1 0 0 0 0
4 30 1 0 0 0 0
5 32 2 0 0 0 0
6 33 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 20 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
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 24 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 29 2 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 28 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 31 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 32 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 32 1 0 0 0 0
29 68 1 0 0 0 0
30 31 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 34 1 0 0 0 0
31 71 1 0 0 0 0
33 35 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4S,5'R,6R,7S,8S,9R,10R,12S,13R)-8-hydroxy-5',7,9,13-tetramethyl-16-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-10-yl] acetate
4.2 InChl
InChI=1S/C29H42O6/c1-16-8-11-28(33-15-16)17(2)29(32)25(35-28)14-23-21-7-6-19-12-20(31)9-10-26(19,4)22(21)13-24(27(23,29)5)34-18(3)30/h12,16-17,21-25,32H,6-11,13-15H2,1-5H3/t16-,17-,21-,22+,23+,24-,25+,26+,27-,28-,29-/m1/s1
4.3 InChlKey
HHCVYWVYZQZTGU-KFRJKGBGSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)OC(=O)C)C)O)C)OC1
4.5 lsomeric SMILES
-
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
