3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
1.2024 2.8440 0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3240 -1.9520 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6625 -0.4517 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 3.0212 2.6226 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3486 -2.4120 0.9983 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1909 -0.9359 1.5085 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3853 -2.3495 1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7723 0.7412 -0.8333 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6827 1.1430 -1.1675 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9630 -0.7940 -0.7654 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4675 -1.1962 -0.4870 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8418 0.3631 -0.4822 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0199 -0.4422 0.7568 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9713 0.3104 -1.5769 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3058 1.4245 0.4413 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9778 1.0202 -2.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0306 -1.3843 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 1.0744 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4815 1.1987 -2.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4633 -1.0755 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3294 -0.8976 -1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5145 -0.7220 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 -2.7277 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2646 1.0543 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3830 0.6842 -1.1404 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7640 -0.4372 -1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3627 -1.0026 -0.2183 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0126 -0.4729 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2241 1.0661 -2.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4086 -0.1577 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0446 3.5180 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5597 -1.2712 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9519 4.9893 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9563 -1.2892 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8731 -0.5643 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8481 -1.9168 2.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 1.1409 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8062 2.2108 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6977 -1.2100 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 -0.7953 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0095 -0.7039 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7175 1.0803 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6951 0.0378 -3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4583 1.7860 -3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0441 -2.4768 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1470 -1.0399 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3878 1.5501 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0954 1.5358 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8757 0.9003 -3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7192 2.2554 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 -0.1434 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3650 -1.7976 -2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 -1.6021 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9506 0.0941 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -3.1073 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1374 -2.9976 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 -3.2805 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5766 2.0895 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0620 0.5355 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 1.0953 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3677 1.5778 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8061 0.6583 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3972 -0.7046 -2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4487 -2.0856 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 -0.7589 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0770 -1.3639 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2553 1.2978 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8637 1.9699 -2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2594 0.2507 -3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1151 -0.0034 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3693 0.7436 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 5.3377 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8217 5.5241 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0886 5.1946 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5868 -1.2248 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2681 -0.3087 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7444 0.3344 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0151 -2.8322 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2570 -2.1258 3.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8170 -1.5124 2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 31 1 0 0 0 0
2 20 2 0 0 0 0
3 27 1 0 0 0 0
3 32 1 0 0 0 0
4 31 2 0 0 0 0
5 32 2 0 0 0 0
6 34 1 0 0 0 0
6 36 1 0 0 0 0
7 34 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 24 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
13 40 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 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
19 49 1 0 0 0 0
19 50 1 0 0 0 0
21 26 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 27 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 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 28 1 0 0 0 0
25 29 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
28 30 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 34 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 33 1 0 0 0 0
32 35 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 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
methyl (4S)-4-[(3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3/t16-,19-,20+,21+,22+,23-,24+,27+,28-,29+/m0/s1
4.3 InChlKey
GVIZCQOBODPSLY-UXPFIHDZSA-N
4.4 Canonical SMILES
C[C@@H](CCC(=O)OC)[C@H]1CC[C@H]2[C@@]1(C(=O)C[C@H]3[C@@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)C
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
