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
-0.4796 4.0231 1.4198 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8660 2.6400 -0.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4238 -2.7183 1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3257 -2.3111 -0.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2420 0.2665 1.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3784 -0.8275 0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0396 -2.4954 -1.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2336 1.6703 0.5962 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9000 1.0958 -0.3165 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9547 -0.9996 -0.6033 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2398 -0.0563 -0.5516 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5565 1.0122 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1245 1.9284 0.1363 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0056 3.1938 0.3752 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6338 -0.2944 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6021 -0.8265 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0172 -0.4008 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 3.3504 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7811 1.8740 0.2661 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0618 1.0849 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -2.2957 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3276 -1.0937 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 1.3614 2.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5309 -1.6033 1.0503 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6566 1.3226 -1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1344 -2.1044 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7241 -1.3900 -2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3371 1.8681 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7968 0.1653 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9601 -1.7574 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3697 2.9103 -1.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 0.9462 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2439 -0.0644 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2728 -1.5170 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5107 -2.2688 0.6546 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2903 -3.7822 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7071 -1.9064 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3324 0.4356 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4030 1.6172 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4541 3.5398 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 -0.6320 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7012 -0.8462 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9450 3.8065 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 4.0649 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6938 2.5789 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 0.7004 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8931 1.7925 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2853 -2.7179 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6197 -3.0887 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8284 1.7812 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 0.2878 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9205 1.7877 2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8694 -0.9537 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5020 2.3706 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2359 0.7993 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4820 0.9235 -2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2000 -3.0509 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6612 -1.3911 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4249 -0.5171 -2.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6171 -1.7991 -2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 -2.1522 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7559 0.8006 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8261 0.8147 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7530 -0.3692 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3280 -2.6441 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8907 -1.2201 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9895 -2.1284 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2385 4.9397 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6312 3.2342 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 3.0278 -2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1415 2.6497 -2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6653 3.8823 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4255 -3.0937 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1499 0.8776 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3669 -1.9834 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1991 -1.5742 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7459 -1.9801 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0237 -4.1431 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1992 -4.3087 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 -4.0593 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1449 -0.5925 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 68 1 0 0 0 0
2 19 1 0 0 0 0
2 69 1 0 0 0 0
3 24 1 0 0 0 0
3 73 1 0 0 0 0
4 22 2 0 0 0 0
5 33 2 0 0 0 0
6 37 1 0 0 0 0
6 81 1 0 0 0 0
7 37 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 22 1 0 0 0 0
16 24 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 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
34 35 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z,2R)-2-methyl-4-oxo-6-[(3S,5S,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
4.2 InChl
InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21-23,32,34-35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10-/t16-,18-,19+,21-,22+,23+,28+,29-,30+/m1/s1
4.3 InChlKey
DIEUZIPSDUGWLD-SAUPNIPPSA-N
4.4 Canonical SMILES
C[C@H](CC(=O)/C=C(/C)\[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O)C(=O)O
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
