3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
0.2612 -1.7160 1.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6749 -1.8470 -1.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7914 -0.7603 1.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0091 0.6749 -0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8069 2.7523 1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6448 0.2418 -1.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2147 2.6348 -1.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4922 -1.0699 -0.8537 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5527 -1.8219 0.0164 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8008 -1.8857 -0.5719 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9860 -1.2996 -0.2186 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0680 0.2273 0.1055 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2519 -3.2840 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 0.4077 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 -3.3414 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 1.0285 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 -1.4178 0.6171 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5169 0.8107 -0.1784 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1843 -1.1425 -2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0217 -2.0733 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6220 -0.1750 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6944 -0.4111 0.1596 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3728 -1.4431 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3073 -2.6066 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 1.2216 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7340 2.0719 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0509 0.3258 0.2589 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5034 0.1219 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1172 2.5430 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1597 1.7413 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3999 1.2281 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6950 1.7986 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0424 1.9879 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6649 1.3935 1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8700 3.0838 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 -1.4460 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 0.3228 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6269 -3.9840 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6837 -3.5815 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7775 0.6797 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0637 0.9966 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5764 -3.9824 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6078 -3.8936 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1173 1.1351 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 2.0511 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2077 -2.1666 -2.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9175 -0.5601 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7966 -0.7410 -2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1038 -3.0935 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 -2.1598 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.4295 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3900 -0.8599 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1954 -2.0824 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 -2.4366 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6048 -3.1634 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0504 -2.3003 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -3.2734 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0384 2.0675 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6982 1.5646 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4585 0.3899 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6506 -0.3003 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 -0.7749 2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8785 0.5339 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1364 -0.6618 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2497 3.5477 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1591 2.1243 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5772 0.5066 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3433 0.5559 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1986 2.3212 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4340 1.4123 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5019 4.0624 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9301 3.0110 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8183 3.0408 -1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 51 1 0 0 0 0
2 10 1 0 0 0 0
2 54 1 0 0 0 0
3 17 1 0 0 0 0
3 62 1 0 0 0 0
4 22 1 0 0 0 0
4 32 1 0 0 0 0
5 26 2 0 0 0 0
6 27 1 0 0 0 0
6 67 1 0 0 0 0
7 32 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 55 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 29 1 0 0 0 0
27 30 1 0 0 0 0
27 61 1 0 0 0 0
28 31 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 2 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1S)-1-hydroxy-1-[(4S,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C28H38O7/c1-15-14-22(35-23(31)16(15)2)26(5,32)28(34)13-12-27(33)18-6-7-19-20(29)8-9-21(30)25(19,4)17(18)10-11-24(27,28)3/h7-9,17-18,20,22,29,32-34H,6,10-14H2,1-5H3/t17-,18+,20-,22+,24-,25+,26-,27+,28-/m0/s1
4.3 InChlKey
WDHSBASYULCSAT-INQWNKEXSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC=C5C4(C(=O)C=CC5O)C)C)O)O)O)C
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=C[C@@H]5O)C)C)O)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
