3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 79 0 1 0 0 0 0 0999 V2000
2.4778 3.3298 1.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2535 -0.6509 -0.9628 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6350 -1.6687 1.6326 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 1.3549 -1.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0096 0.2574 1.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1431 2.3275 -1.8675 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4069 -2.1916 3.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7061 0.0710 -0.2359 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5934 1.1317 0.4915 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2179 0.2316 0.2661 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1639 2.6094 0.2228 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1967 -1.3521 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1073 0.8938 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5258 -0.5268 0.6995 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1431 1.6653 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 2.7428 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6931 -1.5757 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8367 -0.3078 -0.7091 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8185 0.1839 -1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0165 -0.7425 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9252 3.3222 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4976 -1.7628 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2275 -0.1561 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8416 0.3492 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4573 -2.1250 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3853 -2.3709 -2.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5501 -0.8535 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1383 0.6763 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9175 -3.7963 -2.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3729 -1.5375 -3.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 -0.7139 1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4153 0.8160 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7597 0.1209 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3903 1.6890 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1871 -1.4406 2.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4302 0.9616 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1646 -0.3430 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0062 -1.4900 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7159 -2.2017 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4037 1.0952 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 1.6269 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3335 -0.6391 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2032 1.9134 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0857 1.7533 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4083 2.6885 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2961 3.7246 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9119 -1.5734 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9243 -2.5814 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 0.2892 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6489 -0.7249 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8394 0.4575 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1863 0.9713 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 4.3463 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 3.4262 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 2.8128 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4731 -1.8578 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 -2.4368 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 4.2623 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7415 1.3194 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9114 0.1132 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5868 0.4553 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5470 -2.2268 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1735 -2.3050 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0563 -2.9277 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4192 -2.4374 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2025 -0.7966 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1013 -3.8048 -2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9314 -4.4151 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5754 -4.2709 -3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7371 -2.1290 -4.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3670 -1.1880 -3.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0392 -0.6814 -3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9011 -1.8888 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1441 0.8953 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3817 1.8048 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2066 -1.2999 3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6625 0.2602 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 58 1 0 0 0 0
2 20 1 0 0 0 0
2 66 1 0 0 0 0
3 27 1 0 0 0 0
3 73 1 0 0 0 0
4 28 1 0 0 0 0
4 74 1 0 0 0 0
5 33 1 0 0 0 0
5 77 1 0 0 0 0
6 34 2 0 0 0 0
7 35 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 24 1 0 0 0 0
20 25 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 26 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
26 65 1 0 0 0 0
27 31 1 0 0 0 0
28 32 2 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 33 2 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
4.2 InChl
InChI=1S/C28H42O7/c1-15(2)11-17(22-24(32)18(13-29)23(31)19(14-30)25(22)33)20-8-10-28(6,35)21-12-16(26(3,4)34)7-9-27(20,21)5/h13-17,20-21,31-35H,7-12H2,1-6H3/t16-,17-,20+,21-,27+,28-/m1/s1
4.3 InChlKey
PXQFFMATXFLUPK-WFKARHRNSA-N
4.4 Canonical SMILES
CC(C)CC(C1CCC(C2C1(CCC(C2)C(C)(C)O)C)(C)O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
4.5 lsomeric SMILES
CC(C)C[C@H]([C@@H]1CC[C@@]([C@H]2[C@]1(CC[C@H](C2)C(C)(C)O)C)(C)O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
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
