3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
5.6939 -1.0795 -1.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1020 0.8522 2.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0444 -3.1250 -0.7065 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5985 0.5283 -0.2568 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2397 -0.4377 0.6055 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4110 0.6726 -0.1460 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8048 0.4674 -0.8694 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9241 0.5149 0.5435 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6403 -0.6359 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1130 1.8904 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5384 1.7747 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7141 -1.6139 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5182 -0.7891 -0.2829 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1063 -0.9664 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7330 1.7025 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8041 0.0266 -1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1438 1.0948 -0.1585 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9456 -0.5912 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 -1.8537 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6217 0.2968 -2.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6173 -2.0127 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1957 1.8961 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8413 0.6378 1.3510 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1321 2.6239 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4126 0.5624 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3291 -0.1523 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5992 -0.6888 0.4147 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8616 -0.1140 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5445 -2.2202 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1551 -0.6779 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9153 1.4171 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3840 0.0231 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6043 1.0410 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7672 1.0641 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1627 2.3000 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4212 2.6212 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4522 1.5990 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 2.7489 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4638 -2.1647 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6965 -2.3273 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 -1.0534 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7812 -1.5122 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2420 2.6195 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6271 1.5932 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 -0.8501 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 -0.2603 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2486 0.8073 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 0.8155 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4969 -1.4720 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0793 -0.5131 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 -2.7669 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3049 1.2313 -2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5586 0.0163 -2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8803 -0.4714 -2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9148 2.7238 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3609 2.2141 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8057 0.4694 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8991 2.9918 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1117 3.0323 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 3.0536 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1548 -1.8233 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5786 0.7856 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5205 0.0462 3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1670 -0.3740 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6330 -0.3976 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8407 -0.3994 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6397 -2.5899 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3440 -2.6673 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5973 -2.5950 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2444 -1.7537 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0348 -0.2074 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1963 -0.5010 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8306 1.7955 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0728 1.8729 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8974 1.7681 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 61 1 0 0 0 0
2 23 1 0 0 0 0
2 63 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 19 2 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 22 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 48 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
22 23 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
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 2 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-24,29,31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20?,22+,23-,24-,26+,27+,28?/m0/s1
4.3 InChlKey
KAIVGEVOBNIWLR-NSMOMACISA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC(=O)C4(C3(CCC(C4)O)C)O)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)C4([C@@]3(CCC(C4)O)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
