3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
1.4549 2.8643 -0.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3046 1.0192 -0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0074 -1.8587 1.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5115 0.2801 -1.9511 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3857 2.2988 -0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2115 -0.8533 0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8259 0.4516 -0.5123 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4186 0.6077 -0.4056 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3226 -0.9846 -0.2907 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1072 -0.7703 -0.1037 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9964 -2.1342 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3993 -1.9012 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0006 1.7207 -0.1145 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6680 -0.7700 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 0.2853 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8832 1.5968 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 1.5784 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3017 -0.7336 1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1048 -2.0968 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8858 1.1908 -1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5429 -1.1959 -1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3243 1.3990 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0942 0.1121 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1924 0.6036 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1696 -1.3397 1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2600 -1.8005 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2055 -1.1204 -1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0334 1.0697 1.5695 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5079 0.8144 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8962 1.0157 3.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7839 0.9884 -0.3309 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2404 0.7996 -0.6425 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8836 -0.5600 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3541 -0.7861 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0443 -1.7910 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6578 0.3311 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9258 -0.9740 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0884 -2.8076 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4490 -2.7254 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 1.9386 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9566 -2.8408 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3305 -1.6804 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2388 1.5189 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7751 2.6309 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6876 1.6508 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0222 2.4429 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6664 0.0605 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 -0.5187 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0031 -1.6595 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 -2.6737 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 -2.7957 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7353 0.4731 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9358 1.4917 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 2.0926 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1957 -2.1773 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0504 -0.4426 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6116 -1.1460 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3275 0.8702 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7895 2.3754 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9640 -1.5849 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9350 -2.8187 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3563 -1.7859 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8982 -2.1235 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3023 -1.1069 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8815 -0.4172 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7730 2.0933 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9490 3.6323 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1281 1.5387 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8426 -0.1744 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2612 0.0747 3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 1.8236 3.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8525 1.1462 3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1778 0.2881 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8623 1.6076 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4182 2.3005 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5760 -1.1796 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9166 0.1449 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7182 -1.5017 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0427 -1.6834 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9423 -2.0587 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5131 -2.6368 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 67 1 0 0 0 0
2 24 2 0 0 0 0
3 25 2 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 31 1 0 0 0 0
5 75 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 18 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
14 24 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 23 2 0 0 0 0
16 22 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 25 1 0 0 0 0
19 50 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
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 1 0 0 0 0
23 28 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
29 31 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 32 1 0 0 0 0
31 73 1 0 0 0 0
32 33 1 0 0 0 0
32 74 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
4.2 InChl
InChI=1S/C30H46O5/c1-16(13-19(32)25-27(4,5)35-25)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32H,9-15H2,1-8H3/t16-,18+,19+,21+,24+,25-,28+,29+,30+/m1/s1
4.3 InChlKey
DORJGGFFCMZTHW-KXVAGGRESA-N
4.4 Canonical SMILES
CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2=O)C)C)(C)C)C)O
4.5 lsomeric SMILES
C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2=O)C)C)(C)C)C)O
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
