3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 89 0 1 0 0 0 0 0999 V2000
2.6005 -1.3775 -2.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 -1.2960 1.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9558 -2.9886 -0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9992 -1.5660 -0.6563 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 1.6681 3.3476 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 3.9692 -1.6680 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 2.5403 1.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3814 3.0200 -0.3942 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0361 -0.7245 2.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7038 2.2450 -2.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9968 1.9481 1.3157 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8661 2.5040 -3.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0172 -2.4083 -1.3714 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0820 -1.8966 0.4052 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8223 -1.7837 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6527 -1.4282 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4982 -3.5406 -2.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 -3.4294 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2914 -0.7455 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6078 0.0594 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 0.4253 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5580 0.8680 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5953 -4.0674 -3.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4140 -3.9385 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6952 -1.8233 -2.9967 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7258 -1.6833 2.1531 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2402 -2.9167 -3.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7812 -3.1932 2.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5125 -1.1571 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8099 0.5149 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0867 0.6799 2.7842 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9864 2.9040 -0.7556 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2654 1.3274 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6320 2.3196 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9869 -0.4294 2.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9052 1.9145 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 -2.2210 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8684 -0.2859 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2308 -0.6149 -3.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9717 -0.9262 3.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1644 0.1327 3.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 3.4482 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8513 2.2269 2.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2042 3.6298 -2.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6717 3.2478 3.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0436 4.8486 -3.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3586 -2.6281 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2398 -1.3189 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4437 -2.0027 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0548 -1.6707 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 -3.1689 -2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1116 -4.3714 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2912 -3.7322 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8822 -3.9153 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1752 -4.7944 -3.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3565 -4.5935 -2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3506 -5.0141 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2014 -3.7967 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4908 -2.2010 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4902 -1.3801 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -2.5076 -4.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0850 -3.2851 -4.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7780 -3.4968 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0668 -3.4763 3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0919 -2.6133 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7604 -0.0123 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4535 -0.1693 -4.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0834 -0.8852 -4.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5486 0.1632 -3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2002 -1.1579 4.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9514 -1.1681 3.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9238 0.1542 3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5354 0.9302 4.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -0.2760 4.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5064 -0.6582 3.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 4.2234 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8540 2.6639 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 3.9143 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2126 2.7700 4.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0234 4.0428 3.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3991 3.6873 2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5862 4.5649 -4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0226 5.2906 -3.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 5.5686 -3.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 25 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 37 1 0 0 0 0
4 14 1 0 0 0 0
4 38 1 0 0 0 0
5 31 1 0 0 0 0
5 43 1 0 0 0 0
6 32 1 0 0 0 0
6 44 1 0 0 0 0
7 33 2 0 0 0 0
8 34 2 0 0 0 0
9 35 2 0 0 0 0
10 36 2 0 0 0 0
11 43 2 0 0 0 0
12 44 2 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 24 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 22 2 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 27 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 28 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 39 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
26 40 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 35 1 0 0 0 0
29 37 2 0 0 0 0
30 36 1 0 0 0 0
30 38 2 0 0 0 0
31 33 1 0 0 0 0
31 35 1 0 0 0 0
31 41 1 0 0 0 0
32 34 1 0 0 0 0
32 36 1 0 0 0 0
32 42 1 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
41 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
43 45 1 0 0 0 0
44 46 1 0 0 0 0
45 79 1 0 0 0 0
45 80 1 0 0 0 0
45 81 1 0 0 0 0
46 82 1 0 0 0 0
46 83 1 0 0 0 0
46 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,6'R,7R)-5-[(3S,6'R,7S)-7-acetyloxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-5-yl]-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-7-yl] acetate
4.2 InChl
InChI=1S/C34H38O12/c1-17-9-7-11-33(43-17)13-21-23(15-41-33)27(37)31(5,45-19(3)35)29(39)25(21)26-22-14-34(12-8-10-18(2)44-34)42-16-24(22)28(38)32(6,30(26)40)46-20(4)36/h15-18H,7-14H2,1-6H3/t17-,18-,31-,32+,33-,34-/m1/s1
4.3 InChlKey
XDRDZGUQBNNXLG-SQNVWISRSA-N
4.4 Canonical SMILES
CC1CCCC2(O1)CC3=C(C(=O)C(C(=O)C3=CO2)(C)OC(=O)C)C4=C5CC6(CCCC(O6)C)OC=C5C(=O)C(C4=O)(C)OC(=O)C
4.5 lsomeric SMILES
C[C@@H]1CCC[C@@]2(O1)CC3=C(C(=O)[C@](C(=O)C3=CO2)(C)OC(=O)C)C4=C5C[C@]6(CCC[C@H](O6)C)OC=C5C(=O)[C@](C4=O)(C)OC(=O)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
