3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
-2.5685 -0.1187 -3.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 -3.4880 -1.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3455 0.7016 2.6148 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8830 2.3081 0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 0.7982 -0.7744 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0542 -0.0714 -0.1093 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1568 -0.1438 -1.3933 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7581 -1.1710 -0.3489 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1110 1.0105 0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7712 1.6133 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4516 -0.8212 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6765 -1.7657 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0945 1.9135 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9577 -0.5883 0.4877 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2517 0.6083 -2.1913 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7178 1.8602 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7113 -1.1276 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5129 0.5314 0.5836 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8592 0.3975 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8466 -1.6816 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5246 0.8849 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2476 -2.3430 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1657 0.8198 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8474 -1.1133 2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1239 0.3793 1.9501 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5736 1.6387 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5314 0.0177 2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3440 2.3595 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3783 0.1917 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0253 1.2105 0.6902 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4527 0.0517 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9590 -1.1340 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1942 -1.5603 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3438 -2.1683 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6372 -0.7379 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7535 1.6175 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2847 2.5413 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 1.0341 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0806 -0.1351 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1918 -1.4496 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1477 -2.1751 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1719 -2.6291 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 1.6959 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1575 2.9714 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 -0.0360 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8491 1.5647 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1408 1.4339 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5088 2.4195 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0082 2.6255 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2897 -0.6724 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9889 -1.7958 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3881 -1.7860 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8199 -0.2871 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2504 -2.4484 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4085 -2.2085 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2046 1.5613 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0457 -2.1313 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7789 -1.6922 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4682 -1.2668 3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3356 0.9469 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3309 2.4858 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5618 2.0581 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9944 -0.9232 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0998 0.7458 2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5415 -0.2047 2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2094 0.4064 -3.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4744 2.8645 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4774 2.7443 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2282 2.6715 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4457 0.5336 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3224 -0.9014 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3207 0.4644 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1621 1.0292 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2535 0.4321 3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3423 0.2251 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7916 2.0529 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5591 -2.4183 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9893 -0.7785 2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2399 -1.8575 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4102 -2.4033 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1543 -1.8324 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7715 -3.0884 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 66 1 0 0 0 0
2 22 2 0 0 0 0
3 25 1 0 0 0 0
3 74 1 0 0 0 0
4 30 1 0 0 0 0
4 76 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 45 1 0 0 0 0
15 21 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 53 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
26 30 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 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 73 1 0 0 0 0
31 32 2 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
4.2 InChl
InChI=1S/C30H48O4/c1-18(2)14-20(32)15-19(3)21-10-11-29(7)26-24(33)16-23-22(8-9-25(34)27(23,4)5)30(26,17-31)13-12-28(21,29)6/h14,16-17,19-22,24-26,32-34H,8-13,15H2,1-7H3/t19-,20?,21-,22-,24+,25+,26+,28-,29+,30-/m1/s1
4.3 InChlKey
QBXNBPFTVLJTMK-KIAXAHKRSA-N
4.4 Canonical SMILES
CC(CC(C=C(C)C)O)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)O)C=O)C)C
4.5 lsomeric SMILES
C[C@H](CC(C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)O)C=O)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
