3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
-5.6575 1.9143 0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0172 3.3146 -0.8448 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2778 -0.8071 -0.6778 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2195 -1.0175 -0.2768 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3321 -0.3105 -1.0929 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0273 -0.4383 -0.9906 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8080 1.1293 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2815 1.0578 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2302 -2.5591 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 -0.3601 -0.5099 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3092 -0.9183 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2924 -0.6346 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1687 -3.1702 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3083 -2.3799 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7166 0.4109 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1691 -1.8156 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3891 -0.1481 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1696 0.3536 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4775 0.4681 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3559 1.0092 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5175 1.4163 1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8473 0.4413 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6091 -0.6348 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6903 0.1357 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7271 1.5809 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9237 -0.3649 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9784 1.9092 -0.6193 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1994 -0.0083 0.5038 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2465 1.4753 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9395 -1.0495 2.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3613 -0.7671 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0433 -0.8220 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0683 1.5153 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2243 1.8195 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 1.5142 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 1.6079 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 -2.8881 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6458 -3.0222 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7416 0.1285 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3298 0.4487 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 -1.0045 1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1760 -1.0576 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1742 -4.2040 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 -3.2316 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2384 -2.8735 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2207 -2.4669 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4164 1.4627 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6721 0.0007 -2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1110 -2.3913 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5979 -2.3167 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1998 -1.8828 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3076 0.8825 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5563 -0.6685 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7899 0.9141 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2026 -0.3448 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4455 2.4633 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9386 1.2358 2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4883 -0.3958 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0079 0.8427 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6568 -1.6701 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8770 1.9349 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7141 2.2082 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9230 1.4159 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0788 -0.2490 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3730 2.0914 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1170 1.6795 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8724 -1.3917 2.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 -1.2822 2.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8170 3.5057 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1051 -0.5758 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 27 1 0 0 0 0
2 69 1 0 0 0 0
3 28 1 0 0 0 0
3 70 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 23 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 55 1 0 0 0 0
21 22 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 24 2 0 0 0 0
23 60 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpentan-1-one
4.2 InChl
InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h7,10,17,20,22-24,26,28,30H,2,4-6,8-9,11-16H2,1,3H3/b19-7+,21-10+/t17-,22-,23-,24+,26+,27-/m1/s1
4.3 InChlKey
HQKYZTGFOOKQAV-RUHDGNCTSA-N
4.4 Canonical SMILES
CC(CCC(=O)C1CC1)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)C1CC1)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C\4/C[C@H](C[C@@H](C4=C)O)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
