3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
7.5063 -0.1667 -1.4542 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3228 2.6774 1.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9183 1.8587 -1.7150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9067 -0.8944 0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3154 0.5400 0.2197 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4282 -0.6210 0.4153 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4471 -0.6940 0.0023 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2029 0.4916 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 1.3515 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8981 -0.5980 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3720 -1.8323 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0369 0.7541 -0.1176 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5728 0.7188 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 -1.8411 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6009 0.8866 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3451 -1.7084 0.9628 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5337 -1.4931 1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0399 -1.5468 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5890 1.1396 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4374 1.6500 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9307 1.6826 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0828 -0.0892 -1.3919 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5612 -1.5100 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7375 -1.3954 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8372 -1.3283 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9409 2.3320 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3904 0.6708 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1026 -3.0221 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2946 -1.0033 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7358 -0.5759 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2229 0.6785 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6832 1.0352 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2837 1.8527 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6838 -0.4552 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2183 2.4185 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7619 1.2752 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7413 -1.5367 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6838 -2.8696 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6370 1.1399 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9544 0.5920 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2587 1.3843 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4832 -2.0325 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4953 -2.7048 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1425 -1.8857 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0143 -0.9600 2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8297 -2.5432 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5405 -1.4660 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6449 -1.1936 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7337 -2.5961 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1896 2.1602 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1114 0.5652 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6534 1.2142 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7762 2.6825 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7114 1.3351 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7464 0.2836 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0037 -1.9854 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8993 -2.1220 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3374 -0.8401 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2782 -2.3908 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7990 -1.5552 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4464 -2.1485 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0303 -0.4683 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0006 2.4234 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3582 2.6127 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7465 3.0718 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9784 1.2572 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4252 -0.3736 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4341 0.9897 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2423 -3.5645 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9502 -3.7043 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9877 -2.8765 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8240 -0.6563 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6803 -0.2355 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2015 -1.8899 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4523 -1.3935 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3212 0.1489 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9819 1.5857 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2750 1.5895 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2197 2.3695 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6555 2.5652 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6828 1.3451 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 72 1 0 0 0 0
2 21 2 0 0 0 0
3 32 1 0 0 0 0
3 81 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 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 15 1 0 0 0 0
12 20 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 22 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 25 1 0 0 0 0
16 28 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
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 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
23 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 29 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 30 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 31 2 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
4.2 InChl
InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24-25,31,33H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,25+,28-,29-,30+/m1/s1
4.3 InChlKey
AZPOACUDFJKUHJ-GPEQXWBKSA-N
4.4 Canonical SMILES
CC(CCC=C(C)CO)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)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
