3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
7.0792 0.4273 -1.9693 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2939 1.8462 -0.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8285 -0.7970 0.4849 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2089 0.6323 0.3365 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3418 -0.4915 0.3942 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0765 1.4259 1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4916 0.8185 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 0.5598 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5380 -0.6681 0.0043 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2613 -1.6941 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9834 -0.6054 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1102 0.7979 0.0434 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2950 -1.5855 0.8592 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5115 -1.4665 1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4177 1.3001 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2494 -1.5975 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6654 0.9744 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4841 1.5912 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1724 -1.3892 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 1.5187 1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8243 -1.4911 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6925 -1.3529 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7768 -1.1761 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2005 0.0649 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0460 -2.8682 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4577 0.6750 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9852 2.4396 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2028 -0.8784 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6619 -0.5186 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1914 0.7128 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4538 2.0053 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6763 0.7903 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5661 -0.2703 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0912 2.5027 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7175 1.3028 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9077 0.6487 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1606 1.5124 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6637 -1.4387 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4939 -2.7474 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7203 1.2658 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1335 -1.8105 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8507 -2.5058 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5590 -1.4920 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9895 -0.9466 2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0242 2.3051 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0538 0.7410 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4718 1.4293 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7370 -2.4525 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 2.6482 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8367 1.2437 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8011 -0.9279 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8741 -2.4439 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 2.3505 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3385 -2.4741 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8833 -1.6937 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4477 -1.0032 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0515 -1.8188 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1286 -1.9136 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9746 -0.3024 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4034 -1.9831 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9067 -3.5435 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 -2.6768 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2053 -3.4392 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1231 1.2896 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4089 -0.3715 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5239 0.8885 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7026 3.1477 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0577 2.5825 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4657 2.7250 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6087 -0.0713 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0468 -1.7515 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3241 -1.3769 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3729 1.8715 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7871 2.5283 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6401 2.6529 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2067 -0.1686 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 32 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 11 1 0 0 0 0
8 20 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
13 23 1 0 0 0 0
13 25 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
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
17 24 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 28 1 0 0 0 0
23 59 1 0 0 0 0
23 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 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 29 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 30 2 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 32 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
32 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
4.2 InChl
InChI=1S/C30H44O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25H,8,10,12-13,15-18H2,1-7H3/b20-9+/t21-,22-,25+,28-,29-,30+/m1/s1
4.3 InChlKey
RHNFCIPJKSUUES-SPFFTVLFSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C=O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)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
