3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
-1.6436 -0.2832 2.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1620 -2.5265 -0.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7478 -2.1289 -0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0404 2.8591 -1.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5976 2.3917 -1.6200 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3719 0.4212 0.9334 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6335 -0.8416 2.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8994 -0.1521 0.0905 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0463 1.0629 -0.4978 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3086 0.2285 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0258 -1.0151 1.0353 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1376 2.2994 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2208 1.4983 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5426 2.6610 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5403 0.7109 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7821 -1.5486 0.3227 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6051 1.4027 -1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 -0.4771 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8707 -0.9073 1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3886 0.4259 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 1.7501 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4280 -0.8028 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3331 0.0908 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8527 1.4660 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7921 -0.1386 -1.3431 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9223 -3.5681 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 -0.5742 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9573 -1.1820 -2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3092 -4.5654 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9813 0.1574 2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7368 1.2856 3.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1338 -0.8166 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6019 -1.8270 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5120 2.1519 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7322 3.1891 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2256 1.8112 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6743 1.2841 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1423 3.0107 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4821 3.5082 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1567 -2.0222 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0423 2.1887 -2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6276 1.7708 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5832 0.5224 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9144 -1.8566 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2807 -1.0495 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8892 -0.6786 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3756 -0.3978 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3940 0.4544 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2902 1.3625 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 0.2155 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2717 0.7829 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 -3.2303 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3489 -4.0628 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9960 -2.6889 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5938 -0.6904 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1531 -1.5350 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6303 -2.1803 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0124 -1.2649 -2.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 -0.9023 -3.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9022 -5.3833 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4156 -4.9859 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 -4.0784 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6635 1.3985 3.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1617 2.2092 2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 1.0640 4.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 50 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 54 1 0 0 0 0
4 21 2 0 0 0 0
5 24 2 0 0 0 0
6 27 1 0 0 0 0
6 30 1 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
19 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
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
26 29 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 31 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(10-ethoxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate
4.2 InChl
InChI=1S/C24H34O7/c1-7-30-21-15-16(24(6)10-8-9-23(4,5)22(24)20(21)29)19(28)18(27)14(17(15)26)12(2)11-31-13(3)25/h12,20-22,26,29H,7-11H2,1-6H3
4.3 InChlKey
KAFLKOPTWXVBHC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1C(C2C(CCCC2(C3=C1C(=C(C(=O)C3=O)C(C)COC(=O)C)O)C)(C)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
