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
8.1368 2.1813 0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6381 0.2733 1.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4941 -1.6234 -0.0649 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7920 -1.2347 0.6841 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5511 -1.0111 0.9000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5244 0.2081 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 0.3929 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 -3.1424 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0912 -1.3649 -0.0982 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9540 -1.2514 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4528 -1.0038 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 -3.4561 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2640 -2.7227 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5599 -2.8215 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1618 -0.4927 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8594 -0.2942 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7707 0.5086 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1979 -0.5710 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8475 1.3770 0.4672 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1052 0.3875 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2111 1.2892 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5145 0.0579 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3197 2.8145 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8227 1.8088 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5770 0.8053 -0.1633 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8583 2.5750 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8161 -0.1196 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1403 1.7176 -1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2774 2.3039 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7418 2.4086 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8665 -1.8533 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4881 -1.5390 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 0.3610 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9596 0.9718 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3634 0.7973 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2871 1.1011 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4218 -3.6143 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9200 -3.6181 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9601 -1.0404 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0945 -1.5606 -2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5541 -1.0193 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 0.0400 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3647 -4.5375 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3178 -3.1952 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2965 -3.1797 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 -2.9564 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5281 -3.2885 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 -3.4228 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5946 -2.8872 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4547 -0.7142 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5622 0.7180 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4698 0.7312 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5288 -1.5895 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0312 1.0503 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6976 -1.0215 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6163 0.3315 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0716 3.2410 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4084 2.8422 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0514 3.4705 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5633 0.6563 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7841 2.2878 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6685 3.6546 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9302 -0.4242 0.8547 H 1 0 0 0 0 0 0 0 0 0 0 0
7.2018 -0.8651 -0.7065 H 1 0 0 0 0 0 0 0 0 0 0 0
8.8207 -0.1455 -0.6301 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7973 2.7527 -1.8520 H 1 0 0 0 0 0 0 0 0 0 0 0
8.1352 1.6886 -2.2143 H 1 0 0 0 0 0 0 0 0 0 0 0
6.4831 1.0719 -2.3432 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.9907 2.7939 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4000 2.7513 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9930 2.1098 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 3.4709 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0220 1.8888 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8450 -0.6739 1.0842 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
M ISO 6 63 2 64 2 65 2 66 2 67 2 68 2
4. 国际命名与标识
4.1 IUPAC Name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R,5S)-7,7,7-trideuterio-6-hydroxy-5-methyl-6-(trideuteriomethyl)hept-3-en-2-yl]-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/i4D3,5D3
4.3 InChlKey
KJKIIUAXZGLUND-SGQRFKNGSA-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
[2H]C([2H])([2H])C([C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)(C([2H])([2H])[2H])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
