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
-1.6032 -1.8261 2.1869 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8985 1.2391 -0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0221 -3.4712 0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6377 2.2377 -1.8993 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7825 -1.5192 -1.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2994 2.5850 2.2629 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8963 0.4233 2.8280 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6704 -0.2629 -0.5885 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4077 -1.3895 -0.5627 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5417 0.9540 -0.0166 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4542 -0.2596 0.4285 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9576 -1.0242 -1.0001 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6840 -0.8079 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1507 0.3896 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9724 0.0390 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2124 0.8008 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7525 -1.0543 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4298 -1.6396 1.0368 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2854 1.6764 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9149 -2.2910 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 -2.4928 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5629 0.8204 -0.4856 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2389 1.2157 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2733 -0.2686 -0.8571 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7355 2.0379 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8808 0.4199 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 -2.0139 -1.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2389 1.9791 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7564 -1.3015 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2307 0.7742 2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4519 -1.1835 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 1.0109 -1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8431 -0.5303 -1.2274 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2413 -0.0818 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6160 1.1529 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7469 2.3542 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9421 1.3081 1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4822 -0.9324 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8668 -1.3317 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 0.4598 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 1.7290 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3630 -1.8927 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5911 -0.4379 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6265 -2.6248 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 1.0497 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7954 2.6210 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4105 -2.1611 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 -3.1557 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6104 0.1624 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4335 0.0173 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7910 2.8032 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1839 2.5111 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1995 -0.2919 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 1.2129 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0256 0.9011 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2306 -1.2919 -2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0680 -2.4728 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5213 -2.8172 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5535 2.7572 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1247 2.5070 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7578 1.5216 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5950 -1.9213 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4598 -1.8869 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8354 -1.1399 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7171 0.2923 2.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9309 1.8212 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2991 0.7738 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4788 -2.0694 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2818 -1.5796 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2248 1.4312 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7873 0.8454 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7087 1.8117 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 -2.4392 2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4787 0.4640 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9006 0.2632 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2024 -0.8798 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6609 -1.1017 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7535 2.7796 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5848 2.1351 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0209 3.1211 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5162 2.7089 3.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 73 1 0 0 0 0
2 22 1 0 0 0 0
2 74 1 0 0 0 0
3 21 2 0 0 0 0
4 23 2 0 0 0 0
5 33 1 0 0 0 0
5 77 1 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 16 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
12 20 1 0 0 0 0
12 24 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 23 1 0 0 0 0
15 22 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 23 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 25 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 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 33 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 34 1 0 0 0 0
33 75 1 0 0 0 0
34 35 2 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
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
(E,4S,6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-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/h11,15,17-19,21-22,31-32,34H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+/t15-,17+,18-,19+,21+,22+,28+,29-,30+/m1/s1
4.3 InChlKey
MIWGXXQCEDNROQ-UZOYOLKESA-N
4.4 Canonical SMILES
CC(CC(C=C(C)C(=O)O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C
4.5 lsomeric SMILES
C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[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
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
