3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 77 0 1 0 0 0 0 0999 V2000
8.6901 1.6581 0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5026 0.1926 -1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7897 2.3405 -1.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 -1.4904 -0.0660 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0019 -1.0339 0.5019 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2897 -1.0107 1.0792 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7085 0.3589 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1880 0.4187 1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 -3.0187 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1718 -1.0237 -0.4714 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7298 -1.3410 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 -0.8095 -1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9791 -3.4264 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9558 -2.8227 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4209 -2.4232 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4195 -0.5155 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7294 -0.4501 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0886 0.5810 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0984 -0.8131 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3359 1.0901 0.5063 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1002 0.0788 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5850 1.1219 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5144 -0.3312 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0306 2.4529 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9015 1.5113 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1268 0.5347 -1.0113 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5470 2.4187 -0.3918 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0008 2.0237 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4175 2.0161 -1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9922 -0.2902 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2386 2.0026 1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2592 -1.6959 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 -1.5769 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 1.1756 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2518 0.4932 2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0473 0.7463 2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2617 1.1406 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 -3.5176 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0631 -3.4261 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 -0.3591 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5455 0.2641 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9258 -1.2474 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7184 -0.9148 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 -4.5200 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 -3.1282 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7974 -3.3260 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9558 -3.1135 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 -3.2034 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7465 -2.6464 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4307 -2.4928 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7867 -1.0892 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4536 0.5882 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 1.1566 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3715 -1.8453 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5795 0.4238 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5727 -1.3849 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1278 -0.2584 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7405 3.1998 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2032 2.3669 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8944 2.8388 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6344 0.3204 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5271 3.4659 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6304 2.2570 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3982 2.6121 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3494 2.0515 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6247 1.6628 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2042 3.0521 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1527 -0.9418 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2378 -0.7511 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9425 -0.2664 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8318 1.0904 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1236 3.0741 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8349 1.3757 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8759 0.7515 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8824 2.6288 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 71 1 0 0 0 0
2 26 1 0 0 0 0
2 74 1 0 0 0 0
3 27 1 0 0 0 0
3 75 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 32 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 18 2 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 1 0 0 0 0
18 53 1 0 0 0 0
19 21 2 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
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 26 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 31 2 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
27 28 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 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5Z)-5-[(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-methylidenecyclohexane-1,3-diol
4.2 InChl
InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1
4.3 InChlKey
ZGLHBRQAEXKACO-XJRQOBMKSA-N
4.4 Canonical SMILES
CC(C=CC(C)C(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)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](C[C@@H](C3=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
