3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 85 0 1 0 0 0 0 0999 V2000
4.4298 1.8615 0.7451 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8612 -0.0905 1.3983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5587 3.4750 -0.7256 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1272 1.7719 -0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 0.2819 -0.3333 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0908 -1.1644 0.0130 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1319 0.0606 -0.3431 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0702 -0.1488 0.9727 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6580 -0.2309 1.0127 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4327 -1.1262 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0765 1.2902 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9030 -1.9927 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2907 -1.3084 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4676 1.2710 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9847 1.1568 -0.9780 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1943 -0.3638 -0.4535 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1392 0.7814 -1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5043 -1.7102 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 -1.6502 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2745 1.0293 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7374 -0.1624 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1644 -1.8173 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3829 0.6639 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2791 2.2828 0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0066 -1.4602 1.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2176 0.9897 -0.0834 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7928 1.0420 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2700 0.9789 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6169 -0.2200 0.7035 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8149 -1.0779 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9725 0.2392 -2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6110 -1.3985 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8503 -2.4872 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6891 -0.7665 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4702 -0.0688 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7462 -0.4593 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3761 2.3108 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4997 1.0915 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 -1.9646 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9886 -3.0498 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5844 -1.2138 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0409 -1.9246 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7485 1.9058 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8878 1.7444 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5281 1.5336 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7250 0.4757 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6177 0.2395 -2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 1.8443 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9399 0.6852 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5732 -1.9382 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0220 -2.6498 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2833 -1.0211 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8362 -1.6217 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1388 -2.5462 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9365 1.9289 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9343 1.1234 2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 -2.5108 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4951 -0.3694 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7637 1.2744 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4729 2.4964 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5649 -2.3890 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0772 -1.6280 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6231 -1.3168 2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1029 1.5620 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1538 1.9768 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2400 0.2219 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7890 -0.6802 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0339 0.4278 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4310 1.1586 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6516 -0.5449 -2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5493 -1.7484 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6697 -1.1679 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3548 -2.2326 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4191 4.2208 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4913 -3.1732 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2221 -2.6224 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8722 -2.7749 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2387 -1.1565 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8564 0.3067 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6731 -1.2323 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 26 1 0 0 0 0
2 29 1 0 0 0 0
2 30 1 0 0 0 0
3 24 1 0 0 0 0
3 74 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 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 36 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
9 25 1 0 0 0 0
10 22 2 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 27 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 28 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 57 1 0 0 0 0
23 26 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 29 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
29 30 1 0 0 0 0
29 67 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,9S,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-22,24-25,32H,9-16H2,1-7H3/t17-,18-,19+,21+,22-,24-,25+,28+,29-,30+/m0/s1
4.3 InChlKey
ZWXPNDUTGNVQEU-XJAUXZBBSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@@H]5C[C@@H](O[C@H]5O)[C@H]6C(O6)(C)C)C
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
