3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
8.5076 -1.7677 -0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7213 0.0793 -1.2674 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5072 1.4688 0.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7803 0.8304 -0.4832 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5738 0.6699 -0.6409 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4489 -0.6749 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 -0.7794 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 2.9792 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0933 1.1137 0.2323 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9665 1.0445 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4480 1.2480 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0680 3.3856 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1791 2.5271 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3778 2.6170 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 0.3941 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9671 0.1680 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9970 -0.5305 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2955 0.5537 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1339 -1.2528 -0.5363 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2975 -0.3233 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5191 -1.0041 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6907 0.1222 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7808 -2.7432 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1379 -1.7586 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7753 -0.4970 0.0361 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1991 -2.4003 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5904 -1.4532 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9390 0.4697 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6109 -2.0138 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1439 -2.4724 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8704 1.1833 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5133 0.9447 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8514 -1.2312 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8665 -1.1222 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4444 -1.3786 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4232 -1.2712 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0286 3.2949 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6250 3.5762 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0391 0.7585 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2139 1.8304 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5123 1.5570 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5956 0.1995 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1396 3.3164 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2333 4.4415 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1177 2.8670 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2298 2.7314 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 3.0804 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 3.1421 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4038 2.7990 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4324 0.6594 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7523 -0.8591 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7864 -0.7996 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5087 1.6004 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2107 -0.8951 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8700 -0.1698 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7703 1.2154 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6458 -3.2068 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8450 -2.8774 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5571 -3.2992 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7640 -0.2651 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0430 -2.1002 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1129 -3.4938 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6049 -1.3167 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9043 -0.8925 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3738 -2.5216 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9302 0.8066 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2833 1.1253 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9662 0.6068 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3317 -2.4141 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8234 -2.4784 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4982 -1.4813 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0645 -3.5409 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 -2.0413 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8181 -0.0082 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 71 1 0 0 0 0
2 25 1 0 0 0 0
2 74 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 12 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 17 2 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 52 1 0 0 0 0
18 20 2 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
22 25 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 30 2 0 0 0 0
25 29 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
4.2 InChl
InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1
4.3 InChlKey
KJKIIUAXZGLUND-ICCVIKJNSA-N
4.4 Canonical SMILES
CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)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
