3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
2.6529 1.3500 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8935 -3.0373 -1.7890 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3904 0.8580 0.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1382 2.7607 0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3303 -0.2988 0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8879 3.1633 0.9493 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8149 2.4857 -1.5971 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8040 3.4416 -2.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4675 -1.6417 -1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7198 -0.9796 -0.4295 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0069 -0.9552 0.8769 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4870 -2.1591 0.0108 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0419 -1.4035 1.9822 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4980 -0.6445 -1.7208 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2382 -2.1583 1.3056 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0673 -2.6279 -2.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1575 -0.0964 1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3043 -1.8999 -2.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 0.2143 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6116 -0.1959 2.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7430 -2.8365 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7739 -3.3138 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1605 -1.2162 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9672 -0.2756 -1.5568 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5378 -1.8770 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3731 -2.3359 3.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4940 0.7307 1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6529 -0.0338 1.3305 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1709 0.9791 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6063 -0.0507 -2.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6432 1.3260 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7344 0.6098 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8055 2.5187 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3636 1.6400 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8779 1.5026 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4550 3.8754 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4671 2.5819 -1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9230 -0.8886 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5431 -0.2934 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9849 -2.9168 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9934 0.1949 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8591 -2.5965 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3767 -2.8794 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 -3.5642 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6684 -0.5818 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7753 0.8643 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1651 -2.5774 -2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1483 -1.6156 -3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8062 0.3847 3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2147 -0.5740 3.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6216 -3.7473 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 -4.1218 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6607 -0.8435 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0263 -1.7802 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5081 -1.1101 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9776 -2.7369 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9360 -2.2739 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3544 -1.3222 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0972 -3.2131 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1123 -2.7064 3.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 -1.8097 3.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 1.5320 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9095 1.2401 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2815 -0.4032 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6554 1.8422 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7792 0.7963 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1845 0.8313 -3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4667 -0.9061 -3.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6891 0.0862 -2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1295 1.5904 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1621 0.4720 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9115 1.5329 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 2.6332 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3304 1.5798 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1372 0.5280 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5435 3.9580 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0597 3.7147 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0556 4.7990 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1851 3.1861 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 21 2 0 0 0 0
3 28 1 0 0 0 0
3 32 1 0 0 0 0
4 33 1 0 0 0 0
4 36 1 0 0 0 0
5 32 2 0 0 0 0
6 33 2 0 0 0 0
7 37 1 0 0 0 0
7 79 1 0 0 0 0
8 37 2 0 0 0 0
9 10 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 14 1 0 0 0 0
10 19 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 21 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
14 41 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 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
20 27 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 28 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 33 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 37 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2S)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
4.2 InChl
InChI=1S/C29H42O8/c1-16(5-9-25(34)36-4)19-6-7-20-27-21(15-23(31)29(19,20)3)28(2)12-11-18(13-17(28)14-22(27)30)37-26(35)10-8-24(32)33/h16-21,27H,5-15H2,1-4H3,(H,32,33)/t16-,17-,18+,19+,20-,21-,27-,28-,29+/m0/s1
4.3 InChlKey
MZGFRAHMCSKFOD-YTNVJWMHSA-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]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)CCC(=O)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
