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
-6.5462 2.6325 -0.1242 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 -0.9984 -2.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3782 2.2846 1.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8499 3.1538 -2.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7691 -1.9670 0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1704 3.5598 1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9998 3.1453 -1.4040 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1380 2.4105 0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8340 -0.2733 -0.9506 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7657 -1.6658 0.2668 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1182 -0.2797 0.8560 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6053 -0.1385 1.2172 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4643 -0.3625 -0.0729 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0085 -0.2333 0.2256 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7659 -1.4759 0.1076 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5625 -1.8717 -1.0374 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0773 -1.6775 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2949 1.1621 0.8741 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0794 -0.0811 1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 1.2128 1.8896 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1870 -0.7663 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4162 1.4247 2.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8811 -0.3754 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0770 -2.8439 1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5785 -2.7319 -0.1734 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1963 2.3255 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4903 -1.3516 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7349 0.7784 -2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0675 2.1037 -1.3678 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0519 -2.5112 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4340 -3.1320 -1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 -1.4130 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2187 -1.2738 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2277 0.0763 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4368 1.1539 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9007 0.4824 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 -0.9106 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1942 0.4447 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9473 -0.7513 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 -2.8900 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -1.6915 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4579 -2.5395 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3371 1.1609 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1004 0.9796 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 -0.5482 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4145 1.2497 2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5337 -1.4615 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 -0.0220 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7427 0.7595 2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5957 2.4473 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6791 -1.3213 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9395 -0.4283 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8940 -3.8081 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4714 -2.8180 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1228 -2.8633 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2397 -3.5741 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4937 3.2644 0.3495 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1667 2.4893 -0.4681 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4163 -2.3411 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5441 -1.2063 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9306 -1.3830 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4047 0.6251 -2.8945 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7241 0.8058 -2.4635 H 1 0 0 0 0 0 0 0 0 0 0 0
7.1272 2.1212 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6406 -1.2062 -2.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1763 -2.3425 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5873 -3.4543 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5649 3.1115 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5268 -2.2784 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2051 -3.8605 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4767 -3.6202 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0669 3.9914 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7091 -1.6431 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2807 -0.4365 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2871 0.2490 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7949 -0.8204 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5786 0.4144 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1047 0.8139 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4988 1.4132 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8817 3.3290 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 35 1 0 0 0 0
2 16 1 0 0 0 0
2 65 1 0 0 0 0
3 20 1 0 0 0 0
3 68 1 0 0 0 0
4 29 1 0 0 0 0
4 72 1 0 0 0 0
5 33 2 0 0 0 0
6 80 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
9 75 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 27 1 0 0 0 0
15 21 1 0 0 0 0
15 25 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 26 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 28 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
25 56 1 0 0 0 0
26 29 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 29 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
30 32 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 33 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
34 35 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
M ISO 4 57 2 58 2 62 2 63 2
4. 国际命名与标识
4.1 IUPAC Name
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7,12-trihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
4.2 InChl
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1/i8D2,12D2
4.3 InChlKey
WBWWGRHZICKQGZ-VEQOTJGJSA-N
4.4 Canonical SMILES
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
4.5 lsomeric SMILES
[2H]C1(C[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H](C[C@@H]2C([C@@H]1O)([2H])[2H])O)CC[C@@H]4[C@H](C)CCC(=O)NCCS(=O)(=O)O)C)O)C)[2H]
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
