3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
4.1659 1.8605 -0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9432 -0.0398 0.1893 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8442 -1.1898 -1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8611 -3.2675 -0.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3278 0.8672 0.0864 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7126 -0.4886 -0.2221 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4061 2.0512 0.2610 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0934 0.4975 -0.3660 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7959 -0.1581 0.8559 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7388 0.8606 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3842 0.7016 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6445 -1.2198 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2798 0.1314 0.5033 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2851 -0.3745 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 1.7953 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8611 1.8098 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6488 0.1177 -0.3811 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2720 1.5679 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1025 -1.2672 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5510 -1.3147 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 -0.0597 1.6211 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5225 -1.6685 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3697 0.4738 2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6246 0.6774 1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5763 -1.5531 1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0148 -2.3801 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3585 0.1736 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6992 0.8944 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4968 0.4106 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7809 -1.0916 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8149 1.1826 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7244 2.8471 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2989 -0.0724 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7847 0.3960 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1178 1.8806 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2915 -2.2432 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6113 -0.7101 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5821 -0.4881 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3730 2.5862 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8972 2.0620 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4581 2.6893 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7558 0.7140 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4593 2.3031 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0163 1.7260 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2022 -1.9424 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7270 -1.7114 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9191 -0.7938 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 -2.2836 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5051 -1.5121 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9281 0.3524 2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 -1.8574 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 -2.1444 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8730 -0.0048 3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 1.5455 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 0.3402 2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 1.7607 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2797 0.5317 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7130 -2.0935 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4951 -1.6920 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7991 -2.0370 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5001 -0.4939 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5335 -2.1073 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7570 0.3115 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5437 -0.8987 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5153 1.9722 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3050 0.7573 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9123 0.6220 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8639 -1.6772 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4480 -1.3839 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2589 -1.3792 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3733 0.8874 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6304 2.2602 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4507 0.9980 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 17 1 0 0 0 0
2 61 1 0 0 0 0
3 14 2 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 15 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 17 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
13 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 27 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 31 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 71 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
2-[(1R,5R)-2-[(1aS,4aS,7S,8aR)-7-hydroxy-4a-methyl-4-oxo-5,6,7,8-tetrahydro-1aH-naphtho[1,8a-b]oxiren-3-yl]-1-methyl-5-[(2R)-6-methylheptan-2-yl]cyclopentyl]acetaldehyde
4.2 InChl
InChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h14-15,17-19,21-23,29H,6-13,16H2,1-5H3/t18-,19+,21-,22?,23+,25-,26-,27+/m1/s1
4.3 InChlKey
HWTUUAJZGNFIHU-YVRZDLTHSA-N
4.4 Canonical SMILES
C[C@H](CCCC(C)C)[C@H]1CCC([C@]1(C)CC=O)C2=C[C@H]3[C@@]4(O3)C[C@H](CC[C@@]4(C2=O)C)O
4.5 lsomeric SMILES
-
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
