3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 89 0 1 0 0 0 0 0999 V2000
-1.0894 -1.3763 -0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8120 1.9351 -1.7408 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3657 -1.7319 3.7981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5426 -0.9593 1.6268 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1674 1.2828 -1.8364 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9991 1.0401 1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7231 1.0388 -0.0825 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9099 -0.2297 0.7983 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2233 -0.3910 1.8100 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7634 1.0196 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 1.1020 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9657 2.3135 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7279 -2.7991 1.9442 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5782 -2.6217 0.4273 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0168 -1.6463 2.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 0.4428 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5816 -0.3661 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1505 0.4367 -0.6843 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1710 0.9108 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 -2.8873 2.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2590 -3.7272 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4630 3.5188 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6454 -0.5234 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5856 -0.9789 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 1.9934 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1306 1.1097 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4573 4.4055 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3315 1.9097 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 3.4227 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8958 -0.8097 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7076 -1.5392 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8610 -1.7151 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2822 1.8942 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 4.2506 1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9249 5.6041 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9062 -1.6417 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1051 -2.8357 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2585 -3.0115 -2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3806 -3.5718 -1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0012 -2.4545 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0731 -1.8136 -1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8279 -0.1209 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2153 0.4374 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6904 1.8925 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5654 0.1878 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3882 2.2170 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 2.4125 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 -3.7175 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4878 -2.6521 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7538 -2.0033 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1869 -2.9756 3.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6765 -3.7662 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3491 -3.6751 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9215 -4.7175 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0336 -3.6126 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8522 3.7209 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2620 1.5616 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9568 -1.2272 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7615 -0.7534 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8655 2.1722 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4714 2.6650 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5522 0.9505 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0665 2.0955 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3402 4.0136 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7712 3.5630 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1585 3.8942 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9490 -0.3122 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3048 -1.0147 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 -1.2935 -2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9257 2.8596 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7539 1.3298 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0351 2.0670 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3677 4.0197 2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5873 5.1820 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 3.4702 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6945 6.5262 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 5.6644 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0061 5.5524 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9780 -3.2731 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 -3.5846 -3.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6898 -4.5813 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8587 -2.1265 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1352 -3.5136 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1106 -2.3820 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1536 -2.8585 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9805 -1.1992 -2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0046 -1.5288 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 57 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 18 1 0 0 0 0
5 60 1 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 42 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 43 1 0 0 0 0
10 19 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 16 2 0 0 0 0
12 22 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 48 1 0 0 0 0
14 21 1 0 0 0 0
14 49 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 24 1 0 0 0 0
18 26 1 0 0 0 0
19 23 1 0 0 0 0
19 25 2 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 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 27 2 0 0 0 0
22 56 1 0 0 0 0
23 30 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 31 2 0 0 0 0
24 32 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 33 1 0 0 0 0
27 34 1 0 0 0 0
27 35 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 36 2 0 0 0 0
30 67 1 0 0 0 0
31 37 1 0 0 0 0
31 68 1 0 0 0 0
32 38 2 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 40 1 0 0 0 0
36 41 1 0 0 0 0
37 39 2 0 0 0 0
37 79 1 0 0 0 0
38 39 1 0 0 0 0
38 80 1 0 0 0 0
39 81 1 0 0 0 0
40 82 1 0 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
41 85 1 0 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4aS,8S,8aS)-7-hydroxy-6-[(1R)-1-hydroxy-2-oxo-1-phenylpropyl]-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-propan-2-ylidenehex-4-enyl)-2,3,4a,8a-tetrahydrochromene-4,5-dione
4.2 InChl
InChI=1S/C35H46O6/c1-20(2)15-16-26(22(5)6)19-34(18-17-21(3)4)32(39)29(35(40,25(9)36)27-13-11-10-12-14-27)31(38)28-30(37)23(7)24(8)41-33(28)34/h10-15,17,23-24,28,33,39-40H,16,18-19H2,1-9H3/t23-,24+,28-,33-,34+,35+/m0/s1
4.3 InChlKey
NLMZINGNOXFSBZ-ILUAFHDXSA-N
4.4 Canonical SMILES
C[C@H]1[C@H](O[C@H]2[C@@H](C1=O)C(=O)C(=C([C@@]2(CC=C(C)C)CC(=C(C)C)CC=C(C)C)O)[C@](C3=CC=CC=C3)(C(=O)C)O)C
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
