3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
102107 0 1 0 0 0 0 0999 V2000
3.3247 0.5694 -1.7719 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1107 0.5359 0.8641 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 2.8912 1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1979 -2.1099 1.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0257 -4.2778 -1.5145 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9935 1.8413 -1.2073 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9307 1.9471 0.1998 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7111 2.9184 -0.0023 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5277 0.4910 -0.3391 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9643 4.4479 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1907 -0.0643 0.2664 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1317 2.5046 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0446 0.9646 0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1918 4.8592 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4810 2.3216 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4225 3.9903 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3562 1.8835 1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6616 -0.5479 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5835 -1.5624 0.7548 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3701 -2.3475 0.1563 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1863 4.8944 1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7516 5.2526 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2962 -0.6526 1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3615 -3.9030 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9922 -0.1912 0.0239 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8801 -2.2331 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -1.8050 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0975 -1.6105 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5033 -0.0720 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 -4.4427 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3281 0.5148 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9266 -3.7489 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5986 -1.5425 2.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2574 -4.4979 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1095 -4.4466 1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8070 0.7000 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4118 -2.8278 -0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2238 1.9305 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5174 0.5856 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9355 -3.4126 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1081 -3.3870 -1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8061 1.3538 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9142 -4.2875 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9761 2.7354 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0625 0.8550 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3242 2.9824 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4495 2.8497 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8369 -0.8991 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0463 1.9475 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9490 2.3647 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8061 1.1583 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9315 4.7990 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 5.9084 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2122 4.3008 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8268 4.1637 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5022 1.9094 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 0.9950 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0049 2.7127 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8741 -0.8013 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5916 -0.1468 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4197 -2.1900 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2241 5.9894 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 4.5445 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3811 4.5736 2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5173 4.9797 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9556 6.3298 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8521 5.0849 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0023 -0.1246 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3578 -0.6608 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6503 -1.6885 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6138 -0.3001 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6392 -0.0626 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7809 -1.8038 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9306 -2.0936 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1607 -1.5895 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4081 -2.2846 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7770 -4.3114 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7946 -5.5231 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0052 -3.9982 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8390 -4.1376 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3363 -0.8297 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6288 -1.2490 2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8721 -2.5023 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3627 -4.1513 -1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3074 -5.5930 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2547 -4.2233 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9296 -4.2509 2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 -4.0509 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9974 -5.5381 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4603 0.3503 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6269 1.7504 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1761 2.3632 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 2.5842 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5765 1.9601 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7524 -0.4332 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8825 0.9890 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6387 -3.2259 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0739 -3.2652 -3.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5855 -4.9557 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2151 3.4651 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4440 -0.1263 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9335 3.8687 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 72 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 15 2 0 0 0 0
4 28 2 0 0 0 0
5 41 1 0 0 0 0
5 43 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 47 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 48 1 0 0 0 0
12 16 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 15 1 0 0 0 0
13 51 1 0 0 0 0
14 16 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 27 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
19 29 1 0 0 0 0
19 33 1 0 0 0 0
20 24 1 0 0 0 0
20 28 1 0 0 0 0
20 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
21 64 1 0 0 0 0
22 65 1 0 0 0 0
22 66 1 0 0 0 0
22 67 1 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
24 30 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 28 1 0 0 0 0
25 31 1 0 0 0 0
25 71 1 0 0 0 0
26 32 1 0 0 0 0
26 73 1 0 0 0 0
26 74 1 0 0 0 0
27 37 1 0 0 0 0
27 75 1 0 0 0 0
27 76 1 0 0 0 0
29 31 2 0 0 0 0
29 36 1 0 0 0 0
30 32 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 38 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
35 87 1 0 0 0 0
35 88 1 0 0 0 0
35 89 1 0 0 0 0
36 39 1 0 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
37 40 1 0 0 0 0
37 41 2 0 0 0 0
38 92 1 0 0 0 0
38 93 1 0 0 0 0
38 94 1 0 0 0 0
39 42 1 0 0 0 0
39 95 1 0 0 0 0
39 96 1 0 0 0 0
40 43 2 0 0 0 0
40 97 1 0 0 0 0
41 98 1 0 0 0 0
42 44 1 0 0 0 0
42 45 2 0 0 0 0
43 99 1 0 0 0 0
44 46 2 0 0 0 0
44100 1 0 0 0 0
45101 1 0 0 0 0
46102 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4aS)-2-[[(2R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1-oxo-2,3,5,6,7,8a-hexahydronaphthalen-2-yl]oxy]-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-2H-naphthalen-1-one
4.2 InChl
InChI=1S/C40H56O6/c1-25-29(12-11-27-14-21-44-23-27)38(7)18-9-16-36(3,4)34(38)30(41)32(25)46-33-26(2)40(43,20-13-28-15-22-45-24-28)39(8)19-10-17-37(5,6)35(39)31(33)42/h14-15,21-24,26,32-35,43H,9-13,16-20H2,1-8H3/t26?,32-,33-,34?,35?,38-,39+,40?/m1/s1
4.3 InChlKey
JGQYOTZPAZMNBZ-IRCLBHCASA-N
4.4 Canonical SMILES
CC1C(C(=O)C2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C)OC4C(=C(C5(CCCC(C5C4=O)(C)C)C)CCC6=COC=C6)C
4.5 lsomeric SMILES
CC1[C@H](C(=O)C2[C@@](C1(CCC3=COC=C3)O)(CCCC2(C)C)C)O[C@@H]4C(=C([C@]5(CCCC(C5C4=O)(C)C)C)CCC6=COC=C6)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
